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

C28H27F3O — CID 67730326

IUPAC1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C28H27F3O/c1-3-18-5-7-20(8-6-18)23-14-13-22(17-25(23)29)19-9-11-21(12-10-19)24-15-16-26(32-4-2)28(31)27(24)30/h3,9-18,20H,1,4-8H2,2H3
InChIKeyOUUXVMHKCFFGGR-UHFFFAOYSA-N
MW436.52 g/mol
LogP8.30
Rot. Bonds6

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

1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 67730326) has the molecular formula C28H27F3O and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID67730326
Molecular FormulaC28H27F3O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C28H27F3O/c1-3-18-5-7-20(8-6-18)23-14-13-22(17-25(23)29)19-9-11-21(12-10-19)24-15-16-26(32-4-2)28(31)27(24)30/h3,9-18,20H,1,4-8H2,2H3
InChIKeyOUUXVMHKCFFGGR-UHFFFAOYSA-N
XLogP8.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 58.30
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-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67737891
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
1-[4-(4-cyclohexyl-3-fluorophenyl)phenyl]-4-ethoxy-2,3-difluorobenzene
CID 159997801
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67730332
1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 20621656
1-(4-ethenylcyclohexyl)-4-[4-[2-(4-ethoxy-3-fluorophenyl)ethenyl]phenyl]-2,3-difluorobenzene
CID 77470869
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67730219
1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730547
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene
CID 67738001
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]-4-methoxybenzene
CID 67730409

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 67730326) is 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2F)CC1.
What is the InChIKey of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is OUUXVMHKCFFGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O/c1-3-18-5-7-20(8-6-18)23-14-13-22(17-25(23)29)19-9-11-21(12-10-19)24-15-16-26(32-4-2)28(31)27(24)30/h3,9-18,20H,1,4-8H2,2H3.
What are the key properties of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 436.52 g/mol, XLogP of 8.30, 6 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)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 67730326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).