(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C17H14ClNO3 — CID 8569610

IUPAC(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H14ClNO3/c1-10-8-12(18)6-7-14(10)19-16(20)15-9-11-4-2-3-5-13(11)17(21)22-15/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyLSXHPCDPJVUSOD-HNNXBMFYSA-N
MW315.76 g/mol
LogP3.37
Rot. Bonds2

About (3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 8569610) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID8569610
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H14ClNO3/c1-10-8-12(18)6-7-14(10)19-16(20)15-9-11-4-2-3-5-13(11)17(21)22-15/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyLSXHPCDPJVUSOD-HNNXBMFYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228
5-chloro-N-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43013499
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901397
6-bromo-N-(4-iodo-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4974098
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51267894

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 8569610) is (3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1cc(Cl)ccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is LSXHPCDPJVUSOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-10-8-12(18)6-7-14(10)19-16(20)15-9-11-4-2-3-5-13(11)17(21)22-15/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 315.76 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 8569610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).