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

C24H20ClNO4 — CID 42107405

IUPAC(3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccc(Cl)cc2)OC3=O)cc1
InChIInChI=1S/C24H20ClNO4/c1-2-29-20-10-8-19(9-11-20)26-23(27)16-5-12-21-17(13-16)14-22(30-24(21)28)15-3-6-18(25)7-4-15/h3-13,22H,2,14H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyLJQIIBDWLODZHI-QFIPXVFZSA-N
MW421.88 g/mol
LogP5.45
Rot. Bonds5

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

(3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide (PubChem CID 42107405) has the molecular formula C24H20ClNO4 and a molecular weight of 421.88 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
PubChem CID42107405
Molecular FormulaC24H20ClNO4
Molecular Weight421.88 g/mol
Exact Mass421.11
IUPAC Name(3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccc(Cl)cc2)OC3=O)cc1
InChIInChI=1S/C24H20ClNO4/c1-2-29-20-10-8-19(9-11-20)26-23(27)16-5-12-21-17(13-16)14-22(30-24(21)28)15-3-6-18(25)7-4-15/h3-13,22H,2,14H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyLJQIIBDWLODZHI-QFIPXVFZSA-N
XLogP5.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42107404
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 17015467
(3R)-N-(3-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42497282
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
3-(4-chlorophenyl)-N-(3-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 17015460
(3R)-N-(2-ethoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7463702
N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
(3S)-3-(4-fluorophenyl)-N-(3-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660641
(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41037562
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
1-oxo-3-phenyl-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 4974011

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide (CID 42107405) is (3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide is CCOc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccc(Cl)cc2)OC3=O)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is LJQIIBDWLODZHI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20ClNO4/c1-2-29-20-10-8-19(9-11-20)26-23(27)16-5-12-21-17(13-16)14-22(30-24(21)28)15-3-6-18(25)7-4-15/h3-13,22H,2,14H2,1H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
(3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 421.88 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 42107405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).