1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene

C23H26O — CID 139767234

IUPAC1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene
SMILESCCCC=CCCc1ccc(C#Cc2ccc(OCC)cc2)cc1
InChIInChI=1S/C23H26O/c1-3-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-18-23(19-17-22)24-4-2/h6-7,10-13,16-19H,3-5,8-9H2,1-2H3
InChIKeyNDCRGNFYMXDABK-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.77
Rot. Bonds7

About 1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene

1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene (PubChem CID 139767234) has the molecular formula C23H26O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene
PubChem CID139767234
Molecular FormulaC23H26O
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene
SMILESCCCC=CCCc1ccc(C#Cc2ccc(OCC)cc2)cc1
InChIInChI=1S/C23H26O/c1-3-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-18-23(19-17-22)24-4-2/h6-7,10-13,16-19H,3-5,8-9H2,1-2H3
InChIKeyNDCRGNFYMXDABK-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-4-[2-(4-pent-3-enylphenyl)ethynyl]benzene
CID 139767162
1-ethoxy-4-[(E)-pent-3-enyl]benzene
CID 22095339
1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139767171
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-hex-2-enoxy-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 70371844
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene
CID 139787998
1-[2-[4-[(E)-hex-3-enyl]phenyl]ethynyl]-4-(4-methylphenyl)benzene
CID 139764861
1-hept-3-enyl-4-pent-3-enylbenzene
CID 123755117
1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787874
1-but-2-enoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 70371640

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene?
The IUPAC name of 1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene (CID 139767234) is 1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene?
The canonical SMILES for 1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene is CCCC=CCCc1ccc(C#Cc2ccc(OCC)cc2)cc1.
What is the InChIKey of 1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene?
The InChIKey is NDCRGNFYMXDABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O/c1-3-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-18-23(19-17-22)24-4-2/h6-7,10-13,16-19H,3-5,8-9H2,1-2H3.
What are the key properties of 1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene?
1-ethoxy-4-[2-(4-hept-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-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene is sourced from PubChem (CID 139767234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).