Research chemical
CAS Number: 5972-89-4
![Ethyl 4-{[butyl(2-{[(4-fluorophenyl)methyl][(4-oxo-4H-1-benzopyran-3-yl)methyl]amino}-2-oxoethyl)carbamoyl]amino}benzoate molecular structure, CAS 5972-89-4](/structure-images/5972-89-4.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
5244938
Exact Mass
587.243164
InChIKey
AUPIAVSLNVFJNE-UHFFFAOYSA-N
IUPAC Name
ethyl 4-[[butyl-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
SMILES String
CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)Nc1ccc(C(=O)OCC)cc1
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
Ethyl 4-{[butyl(2-{[(4-fluorophenyl)methyl][(4-oxo-4H-1-benzopyran-3-yl)methyl]amino}-2-oxoethyl)carbamoyl]amino}benzoate is identified by CAS 5972-89-4, with molecular formula C33H34FN3O6, molecular weight 587.6, InChIKey AUPIAVSLNVFJNE-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
43
H-bond acceptors
9
H-bond donors
1
Rotatable bonds
12
Ring count
4
Aromatic rings
4
Topological polar surface area
109.16 Ų
Computed LogP
5.97
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
Ethyl 4-{[butyl(2-{[(4-fluorophenyl)methyl][(4-oxo-4H-1-benzopyran-3-yl)methyl]amino}-2-oxoethyl)carbamoyl]amino}benzoate (CAS 5972-89-4) is maintained as a commercial cas reference with formula C33H34FN3O6, molecular weight 587. 60 g/mol, PubChem CID 5244938.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.