2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile

C23H21NO — CID 21257475

IUPAC2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile
SMILESN#Cc1cc(CCCOCc2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C23H21NO/c24-17-22-16-19(13-14-23(22)21-11-5-2-6-12-21)10-7-15-25-18-20-8-3-1-4-9-20/h1-6,8-9,11-14,16H,7,10,15,18H2
InChIKeyPGTHHOAMSQZFCC-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.37
Rot. Bonds7

About 2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile

2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile (PubChem CID 21257475) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile.

Molecular Properties

Compound Name2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile
PubChem CID21257475
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile
SMILESN#Cc1cc(CCCOCc2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C23H21NO/c24-17-22-16-19(13-14-23(22)21-11-5-2-6-12-21)10-7-15-25-18-20-8-3-1-4-9-20/h1-6,8-9,11-14,16H,7,10,15,18H2
InChIKeyPGTHHOAMSQZFCC-UHFFFAOYSA-N
XLogP5.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile?
The IUPAC name of 2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile (CID 21257475) is 2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile.
What is the SMILES notation for 2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile?
The canonical SMILES for 2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile is N#Cc1cc(CCCOCc2ccccc2)ccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile?
The InChIKey is PGTHHOAMSQZFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c24-17-22-16-19(13-14-23(22)21-11-5-2-6-12-21)10-7-15-25-18-20-8-3-1-4-9-20/h1-6,8-9,11-14,16H,7,10,15,18H2.
What are the key properties of 2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile?
2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(3-phenylmethoxypropyl)benzonitrile is sourced from PubChem (CID 21257475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).