1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene

C23H26O — CID 139767162

IUPAC1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene
SMILESCC=CCCc1ccc(C#Cc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C23H26O/c1-3-5-7-8-20-9-11-21(12-10-20)13-14-22-15-17-23(18-16-22)24-19-6-4-2/h3,5,9-12,15-18H,4,6-8,19H2,1-2H3
InChIKeyDKORAHUQRHHCMX-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.77
Rot. Bonds7

About 1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene

1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene (PubChem CID 139767162) has the molecular formula C23H26O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene
PubChem CID139767162
Molecular FormulaC23H26O
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene
SMILESCC=CCCc1ccc(C#Cc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C23H26O/c1-3-5-7-8-20-9-11-21(12-10-20)13-14-22-15-17-23(18-16-22)24-19-6-4-2/h3,5,9-12,15-18H,4,6-8,19H2,1-2H3
InChIKeyDKORAHUQRHHCMX-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.77
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-[(Z)-pent-3-enyl]-4-pentoxybenzene
CID 83932611
1-but-2-enoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 70371640
1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene
CID 70371866
1-ethoxy-4-[(E)-pent-3-enyl]benzene
CID 22095339
1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene
CID 139767234
1-hex-4-enyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139743480
1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 139767186
1-oct-2-enoxy-4-[2-(4-propylphenyl)ethynyl]benzene
CID 70371988
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-pent-3-enyl-4-propylbenzene
CID 72599491
1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
CID 139754130
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene?
The IUPAC name of 1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene (CID 139767162) is 1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene is CC=CCCc1ccc(C#Cc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene?
The InChIKey is DKORAHUQRHHCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O/c1-3-5-7-8-20-9-11-21(12-10-20)13-14-22-15-17-23(18-16-22)24-19-6-4-2/h3,5,9-12,15-18H,4,6-8,19H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene?
1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene has a molecular weight of 318.46 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene is sourced from PubChem (CID 139767162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).