3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one

C22H18ClNO — CID 70328600

IUPAC3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2ccc(Cl)cc2)N1CCc1ccccc1
InChIInChI=1S/C22H18ClNO/c23-18-12-10-17(11-13-18)21-19-8-4-5-9-20(19)22(25)24(21)15-14-16-6-2-1-3-7-16/h1-13,21H,14-15H2
InChIKeyACOKHLAPGNHNEL-UHFFFAOYSA-N
MW347.85 g/mol
LogP5.13
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one

3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one (PubChem CID 70328600) has the molecular formula C22H18ClNO and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
PubChem CID70328600
Molecular FormulaC22H18ClNO
Molecular Weight347.85 g/mol
Exact Mass347.11
IUPAC Name3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2ccc(Cl)cc2)N1CCc1ccccc1
InChIInChI=1S/C22H18ClNO/c23-18-12-10-17(11-13-18)21-19-8-4-5-9-20(19)22(25)24(21)15-14-16-6-2-1-3-7-16/h1-13,21H,14-15H2
InChIKeyACOKHLAPGNHNEL-UHFFFAOYSA-N
XLogP5.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.85
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one (CID 70328600) is 3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one is O=C1c2ccccc2C(c2ccc(Cl)cc2)N1CCc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one?
The InChIKey is ACOKHLAPGNHNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO/c23-18-12-10-17(11-13-18)21-19-8-4-5-9-20(19)22(25)24(21)15-14-16-6-2-1-3-7-16/h1-13,21H,14-15H2.
What are the key properties of 3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one?
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one has a molecular weight of 347.85 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 70328600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).