2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene

C36H39F3O — CID 77345350

IUPAC2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(C=CC)CC5)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C36H39F3O/c1-3-5-24-6-8-25(9-7-24)26-10-12-27(13-11-26)30-18-19-31(33(37)23-30)28-14-16-29(17-15-28)32-20-21-34(40-22-4-2)36(39)35(32)38/h3-5,14-21,23-27H,2,6-13,22H2,1H3
InChIKeyLRWHOCZXSAZTEG-UHFFFAOYSA-N
MW544.70 g/mol
LogP10.66
Rot. Bonds8

About 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene (PubChem CID 77345350) has the molecular formula C36H39F3O and a molecular weight of 544.70 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
PubChem CID77345350
Molecular FormulaC36H39F3O
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(C=CC)CC5)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C36H39F3O/c1-3-5-24-6-8-25(9-7-24)26-10-12-27(13-11-26)30-18-19-31(33(37)23-30)28-14-16-29(17-15-28)32-20-21-34(40-22-4-2)36(39)35(32)38/h3-5,14-21,23-27H,2,6-13,22H2,1H3
InChIKeyLRWHOCZXSAZTEG-UHFFFAOYSA-N
XLogP10.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 510.66
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

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 88998143
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene
CID 77345346
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
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 88998471
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
CID 88998468
5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 77344223
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345703
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
1-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 134358599
1-(4-cyclohexylphenyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 134359475

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene (CID 77345350) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene is C=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(C=CC)CC5)CC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene?
The InChIKey is LRWHOCZXSAZTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3O/c1-3-5-24-6-8-25(9-7-24)26-10-12-27(13-11-26)30-18-19-31(33(37)23-30)28-14-16-29(17-15-28)32-20-21-34(40-22-4-2)36(39)35(32)38/h3-5,14-21,23-27H,2,6-13,22H2,1H3.
What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene?
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene has a molecular weight of 544.70 g/mol, XLogP of 10.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene is sourced from PubChem (CID 77345350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).