N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide

C18H13NO4 — CID 753024

IUPACN-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc3ccccc3c(=O)o2)cc1
InChIInChI=1S/C18H13NO4/c1-11(20)12-6-8-14(9-7-12)19-17(21)16-10-13-4-2-3-5-15(13)18(22)23-16/h2-10H,1H3,(H,19,21)
InChIKeyGKNAGTLUWCFSMB-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.25
Rot. Bonds3

About N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide

N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 753024) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide
PubChem CID753024
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC NameN-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc3ccccc3c(=O)o2)cc1
InChIInChI=1S/C18H13NO4/c1-11(20)12-6-8-14(9-7-12)19-17(21)16-10-13-4-2-3-5-15(13)18(22)23-16/h2-10H,1H3,(H,19,21)
InChIKeyGKNAGTLUWCFSMB-UHFFFAOYSA-N
XLogP3.25
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1220137
N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide
CID 172905217
N-(2,4-dichlorophenyl)-1-oxoisochromene-3-carboxamide
CID 4905455
N-(2,4-dimethoxyphenyl)-1-oxoisochromene-3-carboxamide
CID 99797944
N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide
CID 4903893
7-methyl-N-(4-methylsulfonylphenyl)-1-oxoisochromene-3-carboxamide
CID 175651900
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-1-benzofuran-2-carboxamide
CID 91260047
N-[(4-acetylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 20677387
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxoisochromene-3-carboxamide
CID 4911376
[4-(1-benzofuran-2-carbonylamino)phenyl] acetate
CID 6457571
6-methoxy-1-oxo-N-[4-(trifluoromethyl)phenyl]isochromene-3-carboxamide
CID 172905513
N-[4-(tert-butylcarbamoyl)phenyl]-4-oxochromene-2-carboxamide
CID 38253448

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide (CID 753024) is N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide is CC(=O)c1ccc(NC(=O)c2cc3ccccc3c(=O)o2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is GKNAGTLUWCFSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-11(20)12-6-8-14(9-7-12)19-17(21)16-10-13-4-2-3-5-15(13)18(22)23-16/h2-10H,1H3,(H,19,21).
What are the key properties of N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide?
N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide has a molecular weight of 307.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 753024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).