4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile

C31H35NO — CID 141176384

IUPAC4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile
SMILESCCCCCCOc1ccccc1/C=C/C(CCc1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C31H35NO/c1-2-3-4-10-23-33-31-14-9-8-13-30(31)22-21-28(24-27-11-6-5-7-12-27)18-15-26-16-19-29(25-32)20-17-26/h5-9,11-14,16-17,19-22,28H,2-4,10,15,18,23-24H2,1H3/b22-21+
InChIKeyBBWMQWALVVAYMB-QURGRASLSA-N
MW437.63 g/mol
LogP8.02
Rot. Bonds13

About 4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile

4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile (PubChem CID 141176384) has the molecular formula C31H35NO and a molecular weight of 437.63 g/mol. Its IUPAC name is 4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile
PubChem CID141176384
Molecular FormulaC31H35NO
Molecular Weight437.63 g/mol
Exact Mass437.27
IUPAC Name4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile
SMILESCCCCCCOc1ccccc1/C=C/C(CCc1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C31H35NO/c1-2-3-4-10-23-33-31-14-9-8-13-30(31)22-21-28(24-27-11-6-5-7-12-27)18-15-26-16-19-29(25-32)20-17-26/h5-9,11-14,16-17,19-22,28H,2-4,10,15,18,23-24H2,1H3/b22-21+
InChIKeyBBWMQWALVVAYMB-QURGRASLSA-N
XLogP8.02
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate
CID 59180536
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide
CID 67352260
4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid
CID 70316089
methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 68707204
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413
4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210618
methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate
CID 20764278
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437415

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile (CID 141176384) is 4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile is CCCCCCOc1ccccc1/C=C/C(CCc1ccc(C#N)cc1)Cc1ccccc1.
What is the InChIKey of 4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile?
The InChIKey is BBWMQWALVVAYMB-QURGRASLSA-N. The full InChI is InChI=1S/C31H35NO/c1-2-3-4-10-23-33-31-14-9-8-13-30(31)22-21-28(24-27-11-6-5-7-12-27)18-15-26-16-19-29(25-32)20-17-26/h5-9,11-14,16-17,19-22,28H,2-4,10,15,18,23-24H2,1H3/b22-21+.
What are the key properties of 4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile?
4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile has a molecular weight of 437.63 g/mol, XLogP of 8.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-benzyl-5-(2-hexoxyphenyl)pent-4-enyl]benzonitrile is sourced from PubChem (CID 141176384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).