N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide

C18H14ClNO4 — CID 4904890

IUPACN-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2Cc3cc(Cl)ccc3C(=O)O2)c1
InChIInChI=1S/C18H14ClNO4/c1-10(21)11-3-2-4-14(8-11)20-17(22)16-9-12-7-13(19)5-6-15(12)18(23)24-16/h2-8,16H,9H2,1H3,(H,20,22)
InChIKeyAWXNIWOOOQCSAC-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.26
Rot. Bonds3

About N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4904890) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4904890
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC NameN-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2Cc3cc(Cl)ccc3C(=O)O2)c1
InChIInChI=1S/C18H14ClNO4/c1-10(21)11-3-2-4-14(8-11)20-17(22)16-9-12-7-13(19)5-6-15(12)18(23)24-16/h2-8,16H,9H2,1H3,(H,20,22)
InChIKeyAWXNIWOOOQCSAC-UHFFFAOYSA-N
XLogP3.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908522
6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906193
(3R)-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7554552
5-chloro-N-(3-chlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089364
N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4870540
dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 41092225
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901397
N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906792
1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 43062660
5-chloro-N-[3-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55749037

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4904890) is N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide is CC(=O)c1cccc(NC(=O)C2Cc3cc(Cl)ccc3C(=O)O2)c1.
What is the InChIKey of N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is AWXNIWOOOQCSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-10(21)11-3-2-4-14(8-11)20-17(22)16-9-12-7-13(19)5-6-15(12)18(23)24-16/h2-8,16H,9H2,1H3,(H,20,22).
What are the key properties of N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 343.77 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4904890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).