1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene

C30H32F2O — CID 154607090

IUPAC1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CC1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)CC1
InChIInChI=1S/C30H32F2O/c1-3-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)27-19-20-28(33-4-2)30(32)29(27)31/h3,11-22H,1,4-10H2,2H3
InChIKeyGHBCFEIXGXWNKS-UHFFFAOYSA-N
MW446.58 g/mol
LogP8.62
Rot. Bonds8

About 1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 154607090) has the molecular formula C30H32F2O and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID154607090
Molecular FormulaC30H32F2O
Molecular Weight446.58 g/mol
Exact Mass446.24
IUPAC Name1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CC1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)CC1
InChIInChI=1S/C30H32F2O/c1-3-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)27-19-20-28(33-4-2)30(32)29(27)31/h3,11-22H,1,4-10H2,2H3
InChIKeyGHBCFEIXGXWNKS-UHFFFAOYSA-N
XLogP8.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 102290250
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene
CID 58555455
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
1-[4-[(4Z,6Z)-6-(4-ethenylcyclohexyl)-4,5-difluoroocta-4,6-dienyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 88953333
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
CID 118374115
1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene
CID 138459535
1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886192
1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohexyl)but-3-enyl]phenyl]benzene
CID 77417109
1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 154607360
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 154607090) is 1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene is C=CC1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is GHBCFEIXGXWNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2O/c1-3-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)27-19-20-28(33-4-2)30(32)29(27)31/h3,11-22H,1,4-10H2,2H3.
What are the key properties of 1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 446.58 g/mol, XLogP of 8.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 154607090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).