2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one

C21H16ClNO — CID 132543851

IUPAC2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one
SMILESO=C1c2ccc(Cl)cc2C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C21H16ClNO/c22-17-11-12-18-19(13-17)20(16-9-5-2-6-10-16)23(21(18)24)14-15-7-3-1-4-8-15/h1-13,20H,14H2
InChIKeyDPWQDUNDQXHLBX-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.09
Rot. Bonds3

About 2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one

2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one (PubChem CID 132543851) has the molecular formula C21H16ClNO and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one
PubChem CID132543851
Molecular FormulaC21H16ClNO
Molecular Weight333.82 g/mol
Exact Mass333.09
IUPAC Name2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one
SMILESO=C1c2ccc(Cl)cc2C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C21H16ClNO/c22-17-11-12-18-19(13-17)20(16-9-5-2-6-10-16)23(21(18)24)14-15-7-3-1-4-8-15/h1-13,20H,14H2
InChIKeyDPWQDUNDQXHLBX-UHFFFAOYSA-N
XLogP5.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one
CID 177490374
(3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031801
6-chloro-3-[(3-chlorophenyl)methyl]-2-methyl-4-phenyl-4H-quinazoline
CID 54757710
2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
CID 118601687
2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
CID 134869149
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
3-acetyl-1-benzyl-2-(2,4-dichlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 10134094
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813116
4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 110448339
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one (CID 132543851) is 2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one is O=C1c2ccc(Cl)cc2C(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one?
The InChIKey is DPWQDUNDQXHLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO/c22-17-11-12-18-19(13-17)20(16-9-5-2-6-10-16)23(21(18)24)14-15-7-3-1-4-8-15/h1-13,20H,14H2.
What are the key properties of 2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one?
2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one has a molecular weight of 333.82 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 132543851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).