N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C19H17NO4 — CID 4903202

IUPACN-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C19H17NO4/c1-12(21)13-7-9-15(10-8-13)20-18(23)19(2)11-14-5-3-4-6-16(14)17(22)24-19/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyQFMSXAVEZBGKDT-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.00
Rot. Bonds3

About N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 4903202) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID4903202
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC NameN-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C19H17NO4/c1-12(21)13-7-9-15(10-8-13)20-18(23)19(2)11-14-5-3-4-6-16(14)17(22)24-19/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyQFMSXAVEZBGKDT-UHFFFAOYSA-N
XLogP3.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78710241
N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4908139
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899
(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55715250
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55477990
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 4903202) is N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC(=O)c1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is QFMSXAVEZBGKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12(21)13-7-9-15(10-8-13)20-18(23)19(2)11-14-5-3-4-6-16(14)17(22)24-19/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4903202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).