methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate

C19H14ClNO5 — CID 1246140

IUPACmethyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c1
InChIInChI=1S/C19H14ClNO5/c1-10-3-4-11(18(23)25-2)9-15(10)21-17(22)14-8-12-7-13(20)5-6-16(12)26-19(14)24/h3-9H,1-2H3,(H,21,22)
InChIKeyUJXZHYQZQMTLNR-UHFFFAOYSA-N
MW371.78 g/mol
LogP3.79
Rot. Bonds3

About methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate

methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate (PubChem CID 1246140) has the molecular formula C19H14ClNO5 and a molecular weight of 371.78 g/mol. Its IUPAC name is methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate
PubChem CID1246140
Molecular FormulaC19H14ClNO5
Molecular Weight371.78 g/mol
Exact Mass371.06
IUPAC Namemethyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c1
InChIInChI=1S/C19H14ClNO5/c1-10-3-4-11(18(23)25-2)9-15(10)21-17(22)14-8-12-7-13(20)5-6-16(12)26-19(14)24/h3-9H,1-2H3,(H,21,22)
InChIKeyUJXZHYQZQMTLNR-UHFFFAOYSA-N
XLogP3.79
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
6-chloro-N-(2,3-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 2987293
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001
dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 1033949
6-chloro-N-(2,5-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 7223522
N-(2,5-dichlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 1337843
6-chloro-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 792586
N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide
CID 100795022
N-(6-chloro-2-oxochromen-3-yl)-3,4-dimethoxybenzamide
CID 1208241
6-chloro-N-(3,4-dichlorophenyl)-2-oxochromene-3-carboxamide
CID 100795015
methyl 4-methyl-3-[(2,3,4,5-tetrafluorobenzoyl)amino]benzoate
CID 7920475
methyl 4-methyl-3-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 32642709

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate (CID 1246140) is methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c1.
What is the InChIKey of methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate?
The InChIKey is UJXZHYQZQMTLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO5/c1-10-3-4-11(18(23)25-2)9-15(10)21-17(22)14-8-12-7-13(20)5-6-16(12)26-19(14)24/h3-9H,1-2H3,(H,21,22).
What are the key properties of methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate?
methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate has a molecular weight of 371.78 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate is sourced from PubChem (CID 1246140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).