4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene

C32H30 — CID 159592595

IUPAC4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C3=CCCC3)c2)cc1
InChIInChI=1S/C32H30/c1-3-4-7-26-14-16-28(17-15-26)18-19-29-21-23-31(32(24-29)30-8-5-6-9-30)22-20-27-12-10-25(2)11-13-27/h8,10-17,21,23-24H,3-7,9H2,1-2H3
InChIKeyMKKUZPSVZIZIJJ-UHFFFAOYSA-N
MW414.59 g/mol
LogP7.70
Rot. Bonds4

About 4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene

4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 159592595) has the molecular formula C32H30 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID159592595
Molecular FormulaC32H30
Molecular Weight414.59 g/mol
Exact Mass414.23
IUPAC Name4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C3=CCCC3)c2)cc1
InChIInChI=1S/C32H30/c1-3-4-7-26-14-16-28(17-15-26)18-19-29-21-23-31(32(24-29)30-8-5-6-9-30)22-20-27-12-10-25(2)11-13-27/h8,10-17,21,23-24H,3-7,9H2,1-2H3
InChIKeyMKKUZPSVZIZIJJ-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene 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

1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
CID 161041232
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene
CID 139875804
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene (CID 159592595) is 4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene is CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)c(C3=CCCC3)c2)cc1.
What is the InChIKey of 4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is MKKUZPSVZIZIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30/c1-3-4-7-26-14-16-28(17-15-26)18-19-29-21-23-31(32(24-29)30-8-5-6-9-30)22-20-27-12-10-25(2)11-13-27/h8,10-17,21,23-24H,3-7,9H2,1-2H3.
What are the key properties of 4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene?
4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 414.59 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 159592595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).