(3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide

C22H15Cl2NO3 — CID 42497276

IUPAC(3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1ccc2c(c1)C[C@H](c1ccc(Cl)cc1)OC2=O
InChIInChI=1S/C22H15Cl2NO3/c23-16-8-5-13(6-9-16)20-12-15-11-14(7-10-17(15)22(27)28-20)21(26)25-19-4-2-1-3-18(19)24/h1-11,20H,12H2,(H,25,26)/t20-/m1/s1
InChIKeyNPQAFMZTTBCTCC-HXUWFJFHSA-N
MW412.27 g/mol
LogP5.70
Rot. Bonds3

About (3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide

(3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide (PubChem CID 42497276) has the molecular formula C22H15Cl2NO3 and a molecular weight of 412.27 g/mol. Its IUPAC name is (3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
PubChem CID42497276
Molecular FormulaC22H15Cl2NO3
Molecular Weight412.27 g/mol
Exact Mass411.04
IUPAC Name(3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1ccc2c(c1)C[C@H](c1ccc(Cl)cc1)OC2=O
InChIInChI=1S/C22H15Cl2NO3/c23-16-8-5-13(6-9-16)20-12-15-11-14(7-10-17(15)22(27)28-20)21(26)25-19-4-2-1-3-18(19)24/h1-11,20H,12H2,(H,25,26)/t20-/m1/s1
InChIKeyNPQAFMZTTBCTCC-HXUWFJFHSA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
N-(2-fluorophenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 43845116
(3R)-N-(3-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42497282
(3R)-N-(2-fluorophenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51860434
(3R)-N-(2-methoxyphenyl)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42100272
(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
methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 42100283
(3R)-N-(2-ethoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7463702
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide (CID 42497276) is (3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide is O=C(Nc1ccccc1Cl)c1ccc2c(c1)C[C@H](c1ccc(Cl)cc1)OC2=O.
What is the InChIKey of (3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is NPQAFMZTTBCTCC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H15Cl2NO3/c23-16-8-5-13(6-9-16)20-12-15-11-14(7-10-17(15)22(27)28-20)21(26)25-19-4-2-1-3-18(19)24/h1-11,20H,12H2,(H,25,26)/t20-/m1/s1.
What are the key properties of (3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide?
(3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 412.27 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 42497276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).