4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile

C18H19NO — CID 21396491

IUPAC4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile
SMILESCc1ccccc1-c1ccc(C(C)(O)CCC#N)cc1
InChIInChI=1S/C18H19NO/c1-14-6-3-4-7-17(14)15-8-10-16(11-9-15)18(2,20)12-5-13-19/h3-4,6-11,20H,5,12H2,1-2H3
InChIKeyXRDBVSMBJQOVFU-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.17
Rot. Bonds4

About 4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile

4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile (PubChem CID 21396491) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile.

Molecular Properties

Compound Name4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile
PubChem CID21396491
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile
SMILESCc1ccccc1-c1ccc(C(C)(O)CCC#N)cc1
InChIInChI=1S/C18H19NO/c1-14-6-3-4-7-17(14)15-8-10-16(11-9-15)18(2,20)12-5-13-19/h3-4,6-11,20H,5,12H2,1-2H3
InChIKeyXRDBVSMBJQOVFU-UHFFFAOYSA-N
XLogP4.17
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile?
The IUPAC name of 4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile (CID 21396491) is 4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile.
What is the SMILES notation for 4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile?
The canonical SMILES for 4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile is Cc1ccccc1-c1ccc(C(C)(O)CCC#N)cc1.
What is the InChIKey of 4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile?
The InChIKey is XRDBVSMBJQOVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-14-6-3-4-7-17(14)15-8-10-16(11-9-15)18(2,20)12-5-13-19/h3-4,6-11,20H,5,12H2,1-2H3.
What are the key properties of 4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile?
4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile has a molecular weight of 265.36 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[4-(2-methylphenyl)phenyl]pentanenitrile is sourced from PubChem (CID 21396491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).