1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene

C25H30O — CID 70371866

IUPAC1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene
SMILESCC=CCOc1ccc(C#Cc2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C25H30O/c1-3-5-7-8-9-10-22-11-13-23(14-12-22)15-16-24-17-19-25(20-18-24)26-21-6-4-2/h4,6,11-14,17-20H,3,5,7-10,21H2,1-2H3
InChIKeyHJDPOKJVILYHJO-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.55
Rot. Bonds9

About 1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene

1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene (PubChem CID 70371866) has the molecular formula C25H30O and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene
PubChem CID70371866
Molecular FormulaC25H30O
Molecular Weight346.51 g/mol
Exact Mass346.23
IUPAC Name1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene
SMILESCC=CCOc1ccc(C#Cc2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C25H30O/c1-3-5-7-8-9-10-22-11-13-23(14-12-22)15-16-24-17-19-25(20-18-24)26-21-6-4-2/h4,6,11-14,17-20H,3,5,7-10,21H2,1-2H3
InChIKeyHJDPOKJVILYHJO-UHFFFAOYSA-N
XLogP6.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-but-2-enoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 70371640
1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene
CID 139983619
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
1-oct-2-enoxy-4-[2-(4-propylphenyl)ethynyl]benzene
CID 70371988
1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene
CID 139767162
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene?
The IUPAC name of 1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene (CID 70371866) is 1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene?
The canonical SMILES for 1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene is CC=CCOc1ccc(C#Cc2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of 1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene?
The InChIKey is HJDPOKJVILYHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O/c1-3-5-7-8-9-10-22-11-13-23(14-12-22)15-16-24-17-19-25(20-18-24)26-21-6-4-2/h4,6,11-14,17-20H,3,5,7-10,21H2,1-2H3.
What are the key properties of 1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene?
1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene has a molecular weight of 346.51 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene is sourced from PubChem (CID 70371866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).