1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene

C27H26 — CID 139764861

IUPAC1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene
SMILESCC/C=C/CCc1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H26/c1-3-4-5-6-7-23-10-12-24(13-11-23)14-15-25-16-20-27(21-17-25)26-18-8-22(2)9-19-26/h4-5,8-13,16-21H,3,6-7H2,1-2H3/b5-4+
InChIKeyFNPCFJYIVXKSPZ-SNAWJCMRSA-N
MW350.51 g/mol
LogP6.96
Rot. Bonds5

About 1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene

1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene (PubChem CID 139764861) has the molecular formula C27H26 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene
PubChem CID139764861
Molecular FormulaC27H26
Molecular Weight350.51 g/mol
Exact Mass350.20
IUPAC Name1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene
SMILESCC/C=C/CCc1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H26/c1-3-4-5-6-7-23-10-12-24(13-11-23)14-15-25-16-20-27(21-17-25)26-18-8-22(2)9-19-26/h4-5,8-13,16-21H,3,6-7H2,1-2H3/b5-4+
InChIKeyFNPCFJYIVXKSPZ-SNAWJCMRSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 56.96
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'}

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Related Compounds

1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene
CID 139754665
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
CID 139754130
2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139764838
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
4-chloro-2-fluoro-1-[2-(4-hex-3-enylphenyl)ethynyl]benzene
CID 139730157
1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene
CID 139767234
1-butyl-4-[(E)-hex-3-enyl]benzene
CID 91565101
1-chloro-4-[(E)-hex-3-enyl]benzene
CID 57078477
1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene
CID 139667131
3-[4-(4-methylphenyl)phenyl]propanal
CID 145376842
1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene
CID 22373164

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene?
The IUPAC name of 1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene (CID 139764861) is 1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene is CC/C=C/CCc1ccc(C#Cc2ccc(-c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene?
The InChIKey is FNPCFJYIVXKSPZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H26/c1-3-4-5-6-7-23-10-12-24(13-11-23)14-15-25-16-20-27(21-17-25)26-18-8-22(2)9-19-26/h4-5,8-13,16-21H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of 1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene?
1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene has a molecular weight of 350.51 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene is sourced from PubChem (CID 139764861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).