1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene

C27H32O — CID 18657214

IUPAC1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCOc1ccc(C2CCC(/C=C/C#Cc3ccc(CC)cc3)CC2)cc1
InChIInChI=1S/C27H32O/c1-3-21-28-27-19-17-26(18-20-27)25-15-13-24(14-16-25)8-6-5-7-23-11-9-22(4-2)10-12-23/h6,8-12,17-20,24-25H,3-4,13-16,21H2,1-2H3/b8-6+
InChIKeyXALKXEAKGWQTSI-SOFGYWHQSA-N
MW372.55 g/mol
LogP6.92
Rot. Bonds6

About 1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene

1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene (PubChem CID 18657214) has the molecular formula C27H32O and a molecular weight of 372.55 g/mol. Its IUPAC name is 1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
PubChem CID18657214
Molecular FormulaC27H32O
Molecular Weight372.55 g/mol
Exact Mass372.25
IUPAC Name1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCOc1ccc(C2CCC(/C=C/C#Cc3ccc(CC)cc3)CC2)cc1
InChIInChI=1S/C27H32O/c1-3-21-28-27-19-17-26(18-20-27)25-15-13-24(14-16-25)8-6-5-7-23-11-9-22(4-2)10-12-23/h6,8-12,17-20,24-25H,3-4,13-16,21H2,1-2H3/b8-6+
InChIKeyXALKXEAKGWQTSI-SOFGYWHQSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657156
1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657401
1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657209
1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657314
1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424940
4-[4-[4-(4-ethylphenyl)cyclohexyl]but-3-en-1-ynyl]-1,2-difluorobenzene
CID 54248384
1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-(4-ethoxycyclohexyl)-4-[4-(4-methylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54117742
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54283016
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The IUPAC name of 1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene (CID 18657214) is 1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene is CCCOc1ccc(C2CCC(/C=C/C#Cc3ccc(CC)cc3)CC2)cc1.
What is the InChIKey of 1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The InChIKey is XALKXEAKGWQTSI-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H32O/c1-3-21-28-27-19-17-26(18-20-27)25-15-13-24(14-16-25)8-6-5-7-23-11-9-22(4-2)10-12-23/h6,8-12,17-20,24-25H,3-4,13-16,21H2,1-2H3/b8-6+.
What are the key properties of 1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene?
1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene has a molecular weight of 372.55 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene is sourced from PubChem (CID 18657214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).