N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide

C18H15NO5 — CID 797192

IUPACN-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1OC
InChIInChI=1S/C18H15NO5/c1-22-15-8-7-12(10-16(15)23-2)19-17(20)13-9-11-5-3-4-6-14(11)24-18(13)21/h3-10H,1-2H3,(H,19,20)
InChIKeyGCJJJYRBURLDEW-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.06
Rot. Bonds4

About N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide

N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide (PubChem CID 797192) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide
PubChem CID797192
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC NameN-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1OC
InChIInChI=1S/C18H15NO5/c1-22-15-8-7-12(10-16(15)23-2)19-17(20)13-9-11-5-3-4-6-14(11)24-18(13)21/h3-10H,1-2H3,(H,19,20)
InChIKeyGCJJJYRBURLDEW-UHFFFAOYSA-N
XLogP3.06
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.06
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

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CID 680502
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CID 688125
N-(3-Methylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 599289
N-(3,5-dimethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724196
N-(4-fluorophenyl)-2-oxo-2H-chromene-3-carboxamide
CID 694612
N-(3-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724184
2-oxo-N-phenyl-2H-chromene-3-carboxamide
CID 341782
N-(4-ethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724200
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CID 10423722

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide (CID 797192) is N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide is COc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is GCJJJYRBURLDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-22-15-8-7-12(10-16(15)23-2)19-17(20)13-9-11-5-3-4-6-14(11)24-18(13)21/h3-10H,1-2H3,(H,19,20).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide?
N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 325.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 797192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).