1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene

C22H24 — CID 174432880

IUPAC1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene
SMILESC=CCCc1ccc(C#Cc2cccc(CCCC)c2)cc1
InChIInChI=1S/C22H24/c1-3-5-8-19-12-14-20(15-13-19)16-17-22-11-7-10-21(18-22)9-6-4-2/h3,7,10-15,18H,1,4-6,8-9H2,2H3
InChIKeyBNKPQXIXXFCAEU-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.55
Rot. Bonds6

About 1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene

1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene (PubChem CID 174432880) has the molecular formula C22H24 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene
PubChem CID174432880
Molecular FormulaC22H24
Molecular Weight288.43 g/mol
Exact Mass288.19
IUPAC Name1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene
SMILESC=CCCc1ccc(C#Cc2cccc(CCCC)c2)cc1
InChIInChI=1S/C22H24/c1-3-5-8-19-12-14-20(15-13-19)16-17-22-11-7-10-21(18-22)9-6-4-2/h3,7,10-15,18H,1,4-6,8-9H2,2H3
InChIKeyBNKPQXIXXFCAEU-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-but-3-enyl-4-[2-(3-butylphenyl)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-butyl-3-(2-phenylethynyl)benzene
CID 139636204
1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene
CID 139754665
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene
CID 59790322
1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene
CID 174446614
1-ethyl-3-[2-(4-prop-2-enylphenyl)ethynyl]benzene
CID 174448670
1-but-3-enyl-4-hexylbenzene
CID 91077567
1-butyl-3-pent-1-ynylbenzene
CID 145057791
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 139767186
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene?
The IUPAC name of 1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene (CID 174432880) is 1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene?
The canonical SMILES for 1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene is C=CCCc1ccc(C#Cc2cccc(CCCC)c2)cc1.
What is the InChIKey of 1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene?
The InChIKey is BNKPQXIXXFCAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24/c1-3-5-8-19-12-14-20(15-13-19)16-17-22-11-7-10-21(18-22)9-6-4-2/h3,7,10-15,18H,1,4-6,8-9H2,2H3.
What are the key properties of 1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene?
1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene has a molecular weight of 288.43 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene is sourced from PubChem (CID 174432880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).