ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate

C25H27NO6 — CID 139926727

IUPACethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCC)oc23)cc1
InChIInChI=1S/C25H27NO6/c1-3-5-6-7-15-31-18-13-11-17(12-14-18)24(28)26-20-10-8-9-19-21(27)16-22(32-23(19)20)25(29)30-4-2/h8-14,16H,3-7,15H2,1-2H3,(H,26,28)
InChIKeyHLJIFCKDURHQSP-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.18
Rot. Bonds10

About ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate

ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate (PubChem CID 139926727) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
PubChem CID139926727
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Nameethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCC)oc23)cc1
InChIInChI=1S/C25H27NO6/c1-3-5-6-7-15-31-18-13-11-17(12-14-18)24(28)26-20-10-8-9-19-21(27)16-22(32-23(19)20)25(29)30-4-2/h8-14,16H,3-7,15H2,1-2H3,(H,26,28)
InChIKeyHLJIFCKDURHQSP-UHFFFAOYSA-N
XLogP5.18
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926778
butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926806
methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926774
tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926792
8-[(4-heptoxybenzoyl)amino]-N-hydroxy-4-oxochromene-2-carboxamide
CID 139926820
N-hydroxy-8-[(4-nonoxybenzoyl)amino]-4-oxochromene-2-carboxamide
CID 139926830
butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926756
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926808
tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 139926708
ethyl 2-[(4-hexoxybenzoyl)amino]benzoate
CID 19170768
4-heptoxy-N-naphthalen-1-ylbenzamide
CID 4950571

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate (CID 139926727) is ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate is CCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCC)oc23)cc1.
What is the InChIKey of ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The InChIKey is HLJIFCKDURHQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-3-5-6-7-15-31-18-13-11-17(12-14-18)24(28)26-20-10-8-9-19-21(27)16-22(32-23(19)20)25(29)30-4-2/h8-14,16H,3-7,15H2,1-2H3,(H,26,28).
What are the key properties of ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 139926727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).