1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene

C46H55F5O2 — CID 90916538

IUPAC1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene
SMILESCc1ccc(OC(F)(F)C2=C(F)CC(/C=C/C3CCC(C)CC3)CC2)cc1.Cc1ccc(OC(F)(F)c2ccc(/C=C/C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C23H29F3O.C23H26F2O/c1-16-3-7-18(8-4-16)9-10-19-11-14-21(22(24)15-19)23(25,26)27-20-12-5-17(2)6-13-20;1-17-3-7-19(8-4-17)9-10-20-11-13-21(14-12-20)23(24,25)26-22-15-5-18(2)6-16-22/h5-6,9-10,12-13,16,18-19H,3-4,7-8,11,14-15H2,1-2H3;5-6,9-17,19H,3-4,7-8H2,1-2H3/b2*10-9+
InChIKeyOLVIYNVLANGJMZ-FJEDDJBMSA-N
MW734.93 g/mol
LogP14.34
Rot. Bonds10

About 1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene

1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene (PubChem CID 90916538) has the molecular formula C46H55F5O2 and a molecular weight of 734.93 g/mol. Its IUPAC name is 1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene.

Molecular Properties

Compound Name1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene
PubChem CID90916538
Molecular FormulaC46H55F5O2
Molecular Weight734.93 g/mol
Exact Mass734.41
IUPAC Name1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene
SMILESCc1ccc(OC(F)(F)C2=C(F)CC(/C=C/C3CCC(C)CC3)CC2)cc1.Cc1ccc(OC(F)(F)c2ccc(/C=C/C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C23H29F3O.C23H26F2O/c1-16-3-7-18(8-4-16)9-10-19-11-14-21(22(24)15-19)23(25,26)27-20-12-5-17(2)6-13-20;1-17-3-7-19(8-4-17)9-10-20-11-13-21(14-12-20)23(24,25)26-22-15-5-18(2)6-16-22/h5-6,9-10,12-13,16,18-19H,3-4,7-8,11,14-15H2,1-2H3;5-6,9-17,19H,3-4,7-8H2,1-2H3/b2*10-9+
InChIKeyOLVIYNVLANGJMZ-FJEDDJBMSA-N
XLogP14.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.93
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene?
The IUPAC name of 1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene (CID 90916538) is 1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene.
What is the SMILES notation for 1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene?
The canonical SMILES for 1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene is Cc1ccc(OC(F)(F)C2=C(F)CC(/C=C/C3CCC(C)CC3)CC2)cc1.Cc1ccc(OC(F)(F)c2ccc(/C=C/C3CCC(C)CC3)cc2)cc1.
What is the InChIKey of 1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene?
The InChIKey is OLVIYNVLANGJMZ-FJEDDJBMSA-N. The full InChI is InChI=1S/C23H29F3O.C23H26F2O/c1-16-3-7-18(8-4-16)9-10-19-11-14-21(22(24)15-19)23(25,26)27-20-12-5-17(2)6-13-20;1-17-3-7-19(8-4-17)9-10-20-11-13-21(14-12-20)23(24,25)26-22-15-5-18(2)6-16-22/h5-6,9-10,12-13,16,18-19H,3-4,7-8,11,14-15H2,1-2H3;5-6,9-17,19H,3-4,7-8H2,1-2H3/b2*10-9+.
What are the key properties of 1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene?
1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene has a molecular weight of 734.93 g/mol, XLogP of 14.34, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexen-1-yl]methoxy]-4-methylbenzene;1-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]methoxy]-4-methylbenzene is sourced from PubChem (CID 90916538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).