dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate

C20H15NO7 — CID 1033949

IUPACdimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C20H15NO7/c1-26-18(23)12-7-8-13(19(24)27-2)15(10-12)21-17(22)14-9-11-5-3-4-6-16(11)28-20(14)25/h3-10H,1-2H3,(H,21,22)
InChIKeyUTOUEFUZPLOMCD-UHFFFAOYSA-N
MW381.34 g/mol
LogP2.62
Rot. Bonds4

About dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate (PubChem CID 1033949) has the molecular formula C20H15NO7 and a molecular weight of 381.34 g/mol. Its IUPAC name is dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate
PubChem CID1033949
Molecular FormulaC20H15NO7
Molecular Weight381.34 g/mol
Exact Mass381.08
IUPAC Namedimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C20H15NO7/c1-26-18(23)12-7-8-13(19(24)27-2)15(10-12)21-17(22)14-9-11-5-3-4-6-16(11)28-20(14)25/h3-10H,1-2H3,(H,21,22)
InChIKeyUTOUEFUZPLOMCD-UHFFFAOYSA-N
XLogP2.62
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate
CID 1246140
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
N-(5-chloro-2,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1243980
N-(2,4-dimethoxy-3-methylphenyl)-2-oxochromene-3-carboxamide
CID 110792977
dimethyl 2-[(2-acetyloxybenzoyl)amino]benzene-1,4-dicarboxylate
CID 986664
methyl 2-[(7-ethoxy-2-oxochromene-3-carbonyl)amino]benzoate
CID 5262911
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
N-(3-carbamoyl-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 34584567
methyl 4-methoxy-3-(2-oxochromen-3-yl)benzoate
CID 91688788
N-[2-(diethylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 86835457

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate (CID 1033949) is dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3ccccc3oc2=O)c1.
What is the InChIKey of dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is UTOUEFUZPLOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO7/c1-26-18(23)12-7-8-13(19(24)27-2)15(10-12)21-17(22)14-9-11-5-3-4-6-16(11)28-20(14)25/h3-10H,1-2H3,(H,21,22).
What are the key properties of dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 381.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 1033949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).