3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide

C17H15NO3 — CID 3158987

IUPAC3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ccccc2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H15NO3/c1-17(16(20)18-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(19)21-17/h2-10H,11H2,1H3,(H,18,20)
InChIKeyQFHJPCIAOSFKHY-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.80
Rot. Bonds2

About 3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide

3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide (PubChem CID 3158987) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide
PubChem CID3158987
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2ccccc2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H15NO3/c1-17(16(20)18-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(19)21-17/h2-10H,11H2,1H3,(H,18,20)
InChIKeyQFHJPCIAOSFKHY-UHFFFAOYSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2335983
2-[Methyl(phenyl)amino]-2-oxoethyl 2-methylbenzoate
CID 2336314
[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2336315
1-oxo-N-phenyl-3,4-dihydro-1H-isochromene-3-carboxamide
CID 4906278
N-(2,5-dimethylphenyl)-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005347
N-(2,4-dimethylphenyl)-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005443
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2426931
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 2436784
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
N-(2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2953184
2-{[(3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}benzoic acid
CID 2982520
N-(4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 3145055

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide (CID 3158987) is 3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide is CC1(C(=O)Nc2ccccc2)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide?
The InChIKey is QFHJPCIAOSFKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-17(16(20)18-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(19)21-17/h2-10H,11H2,1H3,(H,18,20).
What are the key properties of 3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide?
3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide has a molecular weight of 281.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide is sourced from PubChem (CID 3158987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).