3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide

C24H20ClNO3 — CID 17015467

IUPAC3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccc3c(c2)CC(c2ccc(Cl)cc2)OC3=O)c1
InChIInChI=1S/C24H20ClNO3/c1-14-9-15(2)11-20(10-14)26-23(27)17-5-8-21-18(12-17)13-22(29-24(21)28)16-3-6-19(25)7-4-16/h3-12,22H,13H2,1-2H3,(H,26,27)
InChIKeyLQDFOMQYHYPFFW-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.66
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide

3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide (PubChem CID 17015467) has the molecular formula C24H20ClNO3 and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
PubChem CID17015467
Molecular FormulaC24H20ClNO3
Molecular Weight405.88 g/mol
Exact Mass405.11
IUPAC Name3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccc3c(c2)CC(c2ccc(Cl)cc2)OC3=O)c1
InChIInChI=1S/C24H20ClNO3/c1-14-9-15(2)11-20(10-14)26-23(27)17-5-8-21-18(12-17)13-22(29-24(21)28)16-3-6-19(25)7-4-16/h3-12,22H,13H2,1-2H3,(H,26,27)
InChIKeyLQDFOMQYHYPFFW-UHFFFAOYSA-N
XLogP5.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(3-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42497282
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
(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)-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-(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
N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
(3R)-N-(2-methoxyphenyl)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42100272
methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 42100283

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide (CID 17015467) is 3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide is Cc1cc(C)cc(NC(=O)c2ccc3c(c2)CC(c2ccc(Cl)cc2)OC3=O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is LQDFOMQYHYPFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO3/c1-14-9-15(2)11-20(10-14)26-23(27)17-5-8-21-18(12-17)13-22(29-24(21)28)16-3-6-19(25)7-4-16/h3-12,22H,13H2,1-2H3,(H,26,27).
What are the key properties of 3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 405.88 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 17015467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).