ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate

C22H21NO6 — CID 6237174

IUPACethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2c(C)c3ccc(O)cc3oc2=O)c1
InChIInChI=1S/C22H21NO6/c1-3-28-21(26)14-5-4-6-15(11-14)23-20(25)10-9-18-13(2)17-8-7-16(24)12-19(17)29-22(18)27/h4-8,11-12,24H,3,9-10H2,1-2H3,(H,23,25)
InChIKeyKIOFESMAHSCTMF-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.56
Rot. Bonds6

About ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate

ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate (PubChem CID 6237174) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate
PubChem CID6237174
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Nameethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2c(C)c3ccc(O)cc3oc2=O)c1
InChIInChI=1S/C22H21NO6/c1-3-28-21(26)14-5-4-6-15(11-14)23-20(25)10-9-18-13(2)17-8-7-16(24)12-19(17)29-22(18)27/h4-8,11-12,24H,3,9-10H2,1-2H3,(H,23,25)
InChIKeyKIOFESMAHSCTMF-UHFFFAOYSA-N
XLogP3.56
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate 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

ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate
CID 6226439
N-cyclopropyl-3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzamide
CID 55462019
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496
N-(3-cyanophenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51271966
N-(2,4-difluorophenyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 6236717
3-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]benzoic acid
CID 71584028
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880
ethyl 3-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 9228232
N-[3-(butylsulfamoyl)phenyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24532840
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119692734

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate (CID 6237174) is ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCc2c(C)c3ccc(O)cc3oc2=O)c1.
What is the InChIKey of ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate?
The InChIKey is KIOFESMAHSCTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-28-21(26)14-5-4-6-15(11-14)23-20(25)10-9-18-13(2)17-8-7-16(24)12-19(17)29-22(18)27/h4-8,11-12,24H,3,9-10H2,1-2H3,(H,23,25).
What are the key properties of ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate?
ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate has a molecular weight of 395.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 6237174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).