2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one

C32H31NO2 — CID 163743212

IUPAC2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one
SMILESCCCCc1ccc(C(O)C(c2ccccc2)N2C(=O)c3ccccc3C2c2ccccc2)cc1
InChIInChI=1S/C32H31NO2/c1-2-3-12-23-19-21-26(22-20-23)31(34)30(25-15-8-5-9-16-25)33-29(24-13-6-4-7-14-24)27-17-10-11-18-28(27)32(33)35/h4-11,13-22,29-31,34H,2-3,12H2,1H3
InChIKeyLJOLOBIUVGLIIW-UHFFFAOYSA-N
MW461.61 g/mol
LogP7.05
Rot. Bonds8

About 2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one

2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one (PubChem CID 163743212) has the molecular formula C32H31NO2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one
PubChem CID163743212
Molecular FormulaC32H31NO2
Molecular Weight461.61 g/mol
Exact Mass461.24
IUPAC Name2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one
SMILESCCCCc1ccc(C(O)C(c2ccccc2)N2C(=O)c3ccccc3C2c2ccccc2)cc1
InChIInChI=1S/C32H31NO2/c1-2-3-12-23-19-21-26(22-20-23)31(34)30(25-15-8-5-9-16-25)33-29(24-13-6-4-7-14-24)27-17-10-11-18-28(27)32(33)35/h4-11,13-22,29-31,34H,2-3,12H2,1H3
InChIKeyLJOLOBIUVGLIIW-UHFFFAOYSA-N
XLogP7.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one (CID 163743212) is 2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one is CCCCc1ccc(C(O)C(c2ccccc2)N2C(=O)c3ccccc3C2c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one?
The InChIKey is LJOLOBIUVGLIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO2/c1-2-3-12-23-19-21-26(22-20-23)31(34)30(25-15-8-5-9-16-25)33-29(24-13-6-4-7-14-24)27-17-10-11-18-28(27)32(33)35/h4-11,13-22,29-31,34H,2-3,12H2,1H3.
What are the key properties of 2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one?
2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one has a molecular weight of 461.61 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylphenyl)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 163743212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).