N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide

C19H17NO4 — CID 100794114

IUPACN-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3cccc(C)c3oc2=O)cc1
InChIInChI=1S/C19H17NO4/c1-12-4-3-5-14-10-16(19(22)24-17(12)14)18(21)20-11-13-6-8-15(23-2)9-7-13/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyHXQXOZKYMZKQSL-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.04
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide

N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide (PubChem CID 100794114) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide
PubChem CID100794114
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3cccc(C)c3oc2=O)cc1
InChIInChI=1S/C19H17NO4/c1-12-4-3-5-14-10-16(19(22)24-17(12)14)18(21)20-11-13-6-8-15(23-2)9-7-13/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyHXQXOZKYMZKQSL-UHFFFAOYSA-N
XLogP3.04
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-2-oxo-N-(pyridin-4-ylmethyl)chromene-3-carboxamide
CID 100794132
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
N-[(1S)-1-(4-methoxyphenyl)ethyl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794315
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 39966511
N-butan-2-yl-8-methyl-2-oxochromene-3-carboxamide
CID 133155176
N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794085
2-oxo-N-[(4-propoxyphenyl)methyl]chromene-3-carboxamide
CID 110793766
N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926
8-methyl-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
CID 100794305
N-(2-ethylphenyl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794147
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
CID 19185467
methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
CID 47058004

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide (CID 100794114) is N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide is COc1ccc(CNC(=O)c2cc3cccc(C)c3oc2=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide?
The InChIKey is HXQXOZKYMZKQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-4-3-5-14-10-16(19(22)24-17(12)14)18(21)20-11-13-6-8-15(23-2)9-7-13/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).