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

C21H19NO6 — CID 6226439

IUPACethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cc2c(C)c3ccc(O)cc3oc2=O)c1
InChIInChI=1S/C21H19NO6/c1-3-27-20(25)13-5-4-6-14(9-13)22-19(24)11-17-12(2)16-8-7-15(23)10-18(16)28-21(17)26/h4-10,23H,3,11H2,1-2H3,(H,22,24)
InChIKeyYJUZEGMBEDAXMC-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.16
Rot. Bonds5

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

ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate (PubChem CID 6226439) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate
PubChem CID6226439
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Nameethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cc2c(C)c3ccc(O)cc3oc2=O)c1
InChIInChI=1S/C21H19NO6/c1-3-27-20(25)13-5-4-6-14(9-13)22-19(24)11-17-12(2)16-8-7-15(23)10-18(16)28-21(17)26/h4-10,23H,3,11H2,1-2H3,(H,22,24)
InChIKeyYJUZEGMBEDAXMC-UHFFFAOYSA-N
XLogP3.16
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]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-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate
CID 6237174
N-(4-acetylphenyl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6226173
3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid
CID 71584136
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-oxo-2,3-dihydrochromen-6-yl)acetamide
CID 167922839
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[4-(3-oxocyclopentyl)phenyl]acetamide
CID 166318510
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 6229314
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate (CID 6226439) is ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cc2c(C)c3ccc(O)cc3oc2=O)c1.
What is the InChIKey of ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate?
The InChIKey is YJUZEGMBEDAXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-3-27-20(25)13-5-4-6-14(9-13)22-19(24)11-17-12(2)16-8-7-15(23)10-18(16)28-21(17)26/h4-10,23H,3,11H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate has a molecular weight of 381.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 6226439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).