2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one

C28H20ClNO3 — CID 51350116

IUPAC2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
SMILESO=C(c1ccccc1)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H20ClNO3/c29-23-16-14-22(15-17-23)28(33)25-9-5-4-8-24(25)27(32)30(28)18-19-10-12-21(13-11-19)26(31)20-6-2-1-3-7-20/h1-17,33H,18H2
InChIKeyJJKSCBVLEJVGJG-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.42
Rot. Bonds5

About 2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one

2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one (PubChem CID 51350116) has the molecular formula C28H20ClNO3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
PubChem CID51350116
Molecular FormulaC28H20ClNO3
Molecular Weight453.93 g/mol
Exact Mass453.11
IUPAC Name2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
SMILESO=C(c1ccccc1)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H20ClNO3/c29-23-16-14-22(15-17-23)28(33)25-9-5-4-8-24(25)27(32)30(28)18-19-10-12-21(13-11-19)26(31)20-6-2-1-3-7-20/h1-17,33H,18H2
InChIKeyJJKSCBVLEJVGJG-UHFFFAOYSA-N
XLogP5.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
The IUPAC name of 2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one (CID 51350116) is 2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one.
What is the SMILES notation for 2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
The canonical SMILES for 2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one is O=C(c1ccccc1)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
The InChIKey is JJKSCBVLEJVGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO3/c29-23-16-14-22(15-17-23)28(33)25-9-5-4-8-24(25)27(32)30(28)18-19-10-12-21(13-11-19)26(31)20-6-2-1-3-7-20/h1-17,33H,18H2.
What are the key properties of 2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one?
2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one has a molecular weight of 453.93 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one is sourced from PubChem (CID 51350116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).