3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one

C23H20ClNO — CID 134463019

IUPAC3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3ccccc3C2(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO/c1-16-7-9-17(10-8-16)15-25-22(26)20-5-3-4-6-21(20)23(25,2)18-11-13-19(24)14-12-18/h3-14H,15H2,1-2H3
InChIKeyHWNRIVJYGFWAGV-UHFFFAOYSA-N
MW361.87 g/mol
LogP5.57
Rot. Bonds3

About 3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one (PubChem CID 134463019) has the molecular formula C23H20ClNO and a molecular weight of 361.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
PubChem CID134463019
Molecular FormulaC23H20ClNO
Molecular Weight361.87 g/mol
Exact Mass361.12
IUPAC Name3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3ccccc3C2(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO/c1-16-7-9-17(10-8-16)15-25-22(26)20-5-3-4-6-21(20)23(25,2)18-11-13-19(24)14-12-18/h3-14H,15H2,1-2H3
InChIKeyHWNRIVJYGFWAGV-UHFFFAOYSA-N
XLogP5.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one (CID 134463019) is 3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one is Cc1ccc(CN2C(=O)c3ccccc3C2(C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one?
The InChIKey is HWNRIVJYGFWAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO/c1-16-7-9-17(10-8-16)15-25-22(26)20-5-3-4-6-21(20)23(25,2)18-11-13-19(24)14-12-18/h3-14H,15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one?
3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one has a molecular weight of 361.87 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one is sourced from PubChem (CID 134463019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).