2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one

C28H23NO2 — CID 2898217

IUPAC2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one
SMILESO=C1c2ccccc2C(O)(Cc2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23NO2/c30-27-24-18-10-11-19-25(24)28(31,20-21-12-4-1-5-13-21)29(27)26(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,26,31H,20H2
InChIKeyDQXFZRGMELNHQV-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.32
Rot. Bonds5

About 2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one

2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one (PubChem CID 2898217) has the molecular formula C28H23NO2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one
PubChem CID2898217
Molecular FormulaC28H23NO2
Molecular Weight405.50 g/mol
Exact Mass405.17
IUPAC Name2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one
SMILESO=C1c2ccccc2C(O)(Cc2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23NO2/c30-27-24-18-10-11-19-25(24)28(31,20-21-12-4-1-5-13-21)29(27)26(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,26,31H,20H2
InChIKeyDQXFZRGMELNHQV-UHFFFAOYSA-N
XLogP5.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one?
The IUPAC name of 2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one (CID 2898217) is 2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one.
What is the SMILES notation for 2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one?
The canonical SMILES for 2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one is O=C1c2ccccc2C(O)(Cc2ccccc2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one?
The InChIKey is DQXFZRGMELNHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO2/c30-27-24-18-10-11-19-25(24)28(31,20-21-12-4-1-5-13-21)29(27)26(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,26,31H,20H2.
What are the key properties of 2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one?
2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one has a molecular weight of 405.50 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-benzyl-3-hydroxyisoindol-1-one is sourced from PubChem (CID 2898217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).