1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene

C37H40F4O — CID 67740145

IUPAC1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C37H40F4O/c1-3-5-6-24-7-9-25(10-8-24)26-11-13-27(14-12-26)30-19-20-31(35(39)34(30)38)28-15-17-29(18-16-28)32-21-22-33(42-23-4-2)37(41)36(32)40/h4,13,15-22,24-26H,2-3,5-12,14,23H2,1H3
InChIKeyAEATXUFZOMIUAN-UHFFFAOYSA-N
MW576.72 g/mol
LogP11.32
Rot. Bonds10

About 1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene

1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene (PubChem CID 67740145) has the molecular formula C37H40F4O and a molecular weight of 576.72 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
PubChem CID67740145
Molecular FormulaC37H40F4O
Molecular Weight576.72 g/mol
Exact Mass576.30
IUPAC Name1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C37H40F4O/c1-3-5-6-24-7-9-25(10-8-24)26-11-13-27(14-12-26)30-19-20-31(35(39)34(30)38)28-15-17-29(18-16-28)32-21-22-33(42-23-4-2)37(41)36(32)40/h4,13,15-22,24-26H,2-3,5-12,14,23H2,1H3
InChIKeyAEATXUFZOMIUAN-UHFFFAOYSA-N
XLogP11.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 511.32
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-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67738928
1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67739466
1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67739921
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene
CID 67739819
1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67739870
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740116
1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
CID 67740337
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene
CID 67739766
1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 67740248
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 67739856
2,3-difluoro-1-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 175685847

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene (CID 67740145) is 1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene is C=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene?
The InChIKey is AEATXUFZOMIUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F4O/c1-3-5-6-24-7-9-25(10-8-24)26-11-13-27(14-12-26)30-19-20-31(35(39)34(30)38)28-15-17-29(18-16-28)32-21-22-33(42-23-4-2)37(41)36(32)40/h4,13,15-22,24-26H,2-3,5-12,14,23H2,1H3.
What are the key properties of 1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene?
1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene has a molecular weight of 576.72 g/mol, XLogP of 11.32, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67740145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).