1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene

C30H31F3O — CID 138459535

IUPAC1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene
SMILESC=CC1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4)cc3F)cc2F)CC1
InChIInChI=1S/C30H31F3O/c1-3-20-5-7-21(8-6-20)9-10-22-11-12-25(19-27(22)31)26-15-13-23(17-28(26)32)24-14-16-30(34-4-2)29(33)18-24/h3,11-21H,1,4-10H2,2H3
InChIKeyPYGXFYRPNIUAKO-UHFFFAOYSA-N
MW464.57 g/mol
LogP8.76
Rot. Bonds8

About 1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene

1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene (PubChem CID 138459535) has the molecular formula C30H31F3O and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene
PubChem CID138459535
Molecular FormulaC30H31F3O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene
SMILESC=CC1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4)cc3F)cc2F)CC1
InChIInChI=1S/C30H31F3O/c1-3-20-5-7-21(8-6-20)9-10-22-11-12-25(19-27(22)31)26-15-13-23(17-28(26)32)24-14-16-30(34-4-2)29(33)18-24/h3,11-21H,1,4-10H2,2H3
InChIKeyPYGXFYRPNIUAKO-UHFFFAOYSA-N
XLogP8.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 58.76
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-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090
4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459506
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765337
4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459502
1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 138459500
4-(4-ethenylcyclohexyl)-1-ethoxy-2-fluorobenzene
CID 71422813
2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane
CID 58535498
5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane
CID 58535399
1-ethenyl-4-(4-propylcyclohexyl)cyclohexane;1-(4-ethylphenyl)-2-fluoro-4-(4-propylphenyl)benzene
CID 144658300
2-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-6-ethoxy-1-fluoronaphthalene
CID 139863649

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene?
The IUPAC name of 1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene (CID 138459535) is 1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene.
What is the SMILES notation for 1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene?
The canonical SMILES for 1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene is C=CC1CCC(CCc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4)cc3F)cc2F)CC1.
What is the InChIKey of 1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene?
The InChIKey is PYGXFYRPNIUAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O/c1-3-20-5-7-21(8-6-20)9-10-22-11-12-25(19-27(22)31)26-15-13-23(17-28(26)32)24-14-16-30(34-4-2)29(33)18-24/h3,11-21H,1,4-10H2,2H3.
What are the key properties of 1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene?
1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene has a molecular weight of 464.57 g/mol, XLogP of 8.76, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(4-ethoxy-3-fluorophenyl)-2-fluorophenyl]-2-fluorobenzene is sourced from PubChem (CID 138459535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).