2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one

C21H16ClNO2 — CID 3608080

IUPAC2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIInChI=1S/C21H16ClNO2/c22-17-12-10-16(11-13-17)21(25)19-9-5-4-8-18(19)20(24)23(21)14-15-6-2-1-3-7-15/h1-13,25H,14H2
InChIKeyIVVYITXRAYWUAQ-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.19
Rot. Bonds3

About 2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one

2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one (PubChem CID 3608080) has the molecular formula C21H16ClNO2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
PubChem CID3608080
Molecular FormulaC21H16ClNO2
Molecular Weight349.82 g/mol
Exact Mass349.09
IUPAC Name2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIInChI=1S/C21H16ClNO2/c22-17-12-10-16(11-13-17)21(25)19-9-5-4-8-18(19)20(24)23(21)14-15-6-2-1-3-7-15/h1-13,25H,14H2
InChIKeyIVVYITXRAYWUAQ-UHFFFAOYSA-N
XLogP4.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
The IUPAC name of 2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one (CID 3608080) is 2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
The canonical SMILES for 2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one is O=C1c2ccccc2C(O)(c2ccc(Cl)cc2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
The InChIKey is IVVYITXRAYWUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2/c22-17-12-10-16(11-13-17)21(25)19-9-5-4-8-18(19)20(24)23(21)14-15-6-2-1-3-7-15/h1-13,25H,14H2.
What are the key properties of 2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one has a molecular weight of 349.82 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one is sourced from PubChem (CID 3608080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).