1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene

C32H35F3O — CID 67730045

IUPAC1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C32H35F3O/c1-3-5-6-7-20-36-30-19-18-28(31(34)32(30)35)25-14-12-24(13-15-25)27-17-16-26(21-29(27)33)23-10-8-22(4-2)9-11-23/h4,12-19,21-23H,2-3,5-11,20H2,1H3
InChIKeyKTSGPZIBJRXHEF-UHFFFAOYSA-N
MW492.63 g/mol
LogP9.86
Rot. Bonds10

About 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene

1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene (PubChem CID 67730045) has the molecular formula C32H35F3O and a molecular weight of 492.63 g/mol. Its IUPAC name is 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene.

Molecular Properties

Compound Name1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
PubChem CID67730045
Molecular FormulaC32H35F3O
Molecular Weight492.63 g/mol
Exact Mass492.26
IUPAC Name1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C32H35F3O/c1-3-5-6-7-20-36-30-19-18-28(31(34)32(30)35)25-14-12-24(13-15-25)27-17-16-26(21-29(27)33)23-10-8-22(4-2)9-11-23/h4,12-19,21-23H,2-3,5-11,20H2,1H3
InChIKeyKTSGPZIBJRXHEF-UHFFFAOYSA-N
XLogP9.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 59.86
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'}

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Related Compounds

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737524
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene
CID 77345634
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene
CID 77345346
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
CID 67730040
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene?
The IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene (CID 67730045) is 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene.
What is the SMILES notation for 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene?
The canonical SMILES for 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)c(F)c2)CC1.
What is the InChIKey of 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene?
The InChIKey is KTSGPZIBJRXHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3O/c1-3-5-6-7-20-36-30-19-18-28(31(34)32(30)35)25-14-12-24(13-15-25)27-17-16-26(21-29(27)33)23-10-8-22(4-2)9-11-23/h4,12-19,21-23H,2-3,5-11,20H2,1H3.
What are the key properties of 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene?
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene has a molecular weight of 492.63 g/mol, XLogP of 9.86, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene is sourced from PubChem (CID 67730045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).