(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C22H16ClNO3 — CID 7274281

IUPAC(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C22H16ClNO3/c23-17-7-9-18(10-8-17)24-21(25)15-6-11-19-16(12-15)13-20(27-22(19)26)14-4-2-1-3-5-14/h1-12,20H,13H2,(H,24,25)/t20-/m0/s1
InChIKeySDIHFTVXNZYTTN-FQEVSTJZSA-N
MW377.83 g/mol
LogP5.05
Rot. Bonds3

About (3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 7274281) has the molecular formula C22H16ClNO3 and a molecular weight of 377.83 g/mol. Its IUPAC name is (3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID7274281
Molecular FormulaC22H16ClNO3
Molecular Weight377.83 g/mol
Exact Mass377.08
IUPAC Name(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C22H16ClNO3/c23-17-7-9-18(10-8-17)24-21(25)15-6-11-19-16(12-15)13-20(27-22(19)26)14-4-2-1-3-5-14/h1-12,20H,13H2,(H,24,25)/t20-/m0/s1
InChIKeySDIHFTVXNZYTTN-FQEVSTJZSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
(3R)-N-(3-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42497282
3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 17015467
1-oxo-3-phenyl-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 4974011
(3R)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42107404
(3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42107405
(3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42497276
3-(4-chlorophenyl)-N-(3-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 17015460
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 8023393
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41037562

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 7274281) is (3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of (3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is SDIHFTVXNZYTTN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16ClNO3/c23-17-7-9-18(10-8-17)24-21(25)15-6-11-19-16(12-15)13-20(27-22(19)26)14-4-2-1-3-5-14/h1-12,20H,13H2,(H,24,25)/t20-/m0/s1.
What are the key properties of (3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 377.83 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 7274281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).