4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile

C33H45NO — CID 101352465

IUPAC4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=C/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C33H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-35-33-26-24-31(25-27-33)19-16-15-18-30-20-22-32(29-34)23-21-30/h15-16,18-27H,2-14,17,28H2,1H3/b18-15+,19-16+
InChIKeyICIIYGMEWSFFCE-GTLAIDDRSA-N
MW471.73 g/mol
LogP10.14
Rot. Bonds19

About 4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile

4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile (PubChem CID 101352465) has the molecular formula C33H45NO and a molecular weight of 471.73 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile.

Molecular Properties

Compound Name4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
PubChem CID101352465
Molecular FormulaC33H45NO
Molecular Weight471.73 g/mol
Exact Mass471.35
IUPAC Name4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=C/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C33H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-35-33-26-24-31(25-27-33)19-16-15-18-30-20-22-32(29-34)23-21-30/h15-16,18-27H,2-14,17,28H2,1H3/b18-15+,19-16+
InChIKeyICIIYGMEWSFFCE-GTLAIDDRSA-N
XLogP10.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]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-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
4-decoxybenzonitrile
CID 19021371
(2E,4E,6E,8E,10E)-11-(4-hexoxyphenyl)undeca-2,4,6,8,10-pentaenal
CID 15500974
4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile
CID 139661077
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
4-hexoxybenzonitrile;4-hexoxy-N-methylaniline
CID 174889691
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
CID 101387982
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile
CID 134420906

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile?
The IUPAC name of 4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile (CID 101352465) is 4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile.
What is the SMILES notation for 4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile?
The canonical SMILES for 4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile is CCCCCCCCCCCCCCCCOc1ccc(/C=C/C=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile?
The InChIKey is ICIIYGMEWSFFCE-GTLAIDDRSA-N. The full InChI is InChI=1S/C33H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-35-33-26-24-31(25-27-33)19-16-15-18-30-20-22-32(29-34)23-21-30/h15-16,18-27H,2-14,17,28H2,1H3/b18-15+,19-16+.
What are the key properties of 4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile?
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile has a molecular weight of 471.73 g/mol, XLogP of 10.14, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 101352465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).