3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile

C32H39NO — CID 22565239

IUPAC3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile
SMILESCC(C)Cc1cc(-c2ccc(-c3ccc(CCC#N)cc3CC(C)C)cc2C(C)C)ccc1O
InChIInChI=1S/C32H39NO/c1-21(2)16-27-18-24(8-7-15-33)9-12-29(27)26-10-13-30(31(20-26)23(5)6)25-11-14-32(34)28(19-25)17-22(3)4/h9-14,18-23,34H,7-8,16-17H2,1-6H3
InChIKeyIEPRARSWSYZFSZ-UHFFFAOYSA-N
MW453.67 g/mol
LogP8.70
Rot. Bonds9

About 3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile

3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile (PubChem CID 22565239) has the molecular formula C32H39NO and a molecular weight of 453.67 g/mol. Its IUPAC name is 3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile
PubChem CID22565239
Molecular FormulaC32H39NO
Molecular Weight453.67 g/mol
Exact Mass453.30
IUPAC Name3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile
SMILESCC(C)Cc1cc(-c2ccc(-c3ccc(CCC#N)cc3CC(C)C)cc2C(C)C)ccc1O
InChIInChI=1S/C32H39NO/c1-21(2)16-27-18-24(8-7-15-33)9-12-29(27)26-10-13-30(31(20-26)23(5)6)25-11-14-32(34)28(19-25)17-22(3)4/h9-14,18-23,34H,7-8,16-17H2,1-6H3
InChIKeyIEPRARSWSYZFSZ-UHFFFAOYSA-N
XLogP8.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile?
The IUPAC name of 3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile (CID 22565239) is 3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile?
The canonical SMILES for 3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile is CC(C)Cc1cc(-c2ccc(-c3ccc(CCC#N)cc3CC(C)C)cc2C(C)C)ccc1O.
What is the InChIKey of 3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile?
The InChIKey is IEPRARSWSYZFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO/c1-21(2)16-27-18-24(8-7-15-33)9-12-29(27)26-10-13-30(31(20-26)23(5)6)25-11-14-32(34)28(19-25)17-22(3)4/h9-14,18-23,34H,7-8,16-17H2,1-6H3.
What are the key properties of 3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile?
3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile has a molecular weight of 453.67 g/mol, XLogP of 8.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile is sourced from PubChem (CID 22565239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).