2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene

C32H41F3O — CID 118886119

IUPAC2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene
SMILESCCCC1CCC(C2CCC(/C=C/CCc3ccc(-c4ccc(OC)c(F)c4F)cc3F)CC2)CC1
InChIInChI=1S/C32H41F3O/c1-3-6-22-9-13-24(14-10-22)25-15-11-23(12-16-25)7-4-5-8-26-17-18-27(21-29(26)33)28-19-20-30(36-2)32(35)31(28)34/h4,7,17-25H,3,5-6,8-16H2,1-2H3/b7-4+
InChIKeyWYOVNUHNRXZVND-QPJJXVBHSA-N
MW498.67 g/mol
LogP9.68
Rot. Bonds9

About 2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene

2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene (PubChem CID 118886119) has the molecular formula C32H41F3O and a molecular weight of 498.67 g/mol. Its IUPAC name is 2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene
PubChem CID118886119
Molecular FormulaC32H41F3O
Molecular Weight498.67 g/mol
Exact Mass498.31
IUPAC Name2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene
SMILESCCCC1CCC(C2CCC(/C=C/CCc3ccc(-c4ccc(OC)c(F)c4F)cc3F)CC2)CC1
InChIInChI=1S/C32H41F3O/c1-3-6-22-9-13-24(14-10-22)25-15-11-23(12-16-25)7-4-5-8-26-17-18-27(21-29(26)33)28-19-20-30(36-2)32(35)31(28)34/h4,7,17-25H,3,5-6,8-16H2,1-2H3/b7-4+
InChIKeyWYOVNUHNRXZVND-QPJJXVBHSA-N
XLogP9.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 59.68
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-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886065
2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
CID 118886183
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
CID 118886179
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-methoxybenzene
CID 67739436
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 67739856
1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene
CID 18656504
2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 67863508
1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 20816615
2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20621725
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 77417322
2-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967567

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene?
The IUPAC name of 2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene (CID 118886119) is 2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene is CCCC1CCC(C2CCC(/C=C/CCc3ccc(-c4ccc(OC)c(F)c4F)cc3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene?
The InChIKey is WYOVNUHNRXZVND-QPJJXVBHSA-N. The full InChI is InChI=1S/C32H41F3O/c1-3-6-22-9-13-24(14-10-22)25-15-11-23(12-16-25)7-4-5-8-26-17-18-27(21-29(26)33)28-19-20-30(36-2)32(35)31(28)34/h4,7,17-25H,3,5-6,8-16H2,1-2H3/b7-4+.
What are the key properties of 2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene?
2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene has a molecular weight of 498.67 g/mol, XLogP of 9.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene is sourced from PubChem (CID 118886119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).