4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene

C33H38F4O — CID 88993385

IUPAC4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene
SMILESC=CC1CCC(c2ccc(C3=CCC(C4CCC(c5ccc(OC(F)(F)F)cc5)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C33H38F4O/c1-2-22-3-5-27(6-4-22)29-17-20-31(32(34)21-29)28-13-11-25(12-14-28)23-7-9-24(10-8-23)26-15-18-30(19-16-26)38-33(35,36)37/h2,13,15-25,27H,1,3-12,14H2
InChIKeyLZLGWKPINQDSOL-UHFFFAOYSA-N
MW526.66 g/mol
LogP10.34
Rot. Bonds6

About 4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene

4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene (PubChem CID 88993385) has the molecular formula C33H38F4O and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene
PubChem CID88993385
Molecular FormulaC33H38F4O
Molecular Weight526.66 g/mol
Exact Mass526.29
IUPAC Name4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene
SMILESC=CC1CCC(c2ccc(C3=CCC(C4CCC(c5ccc(OC(F)(F)F)cc5)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C33H38F4O/c1-2-22-3-5-27(6-4-22)29-17-20-31(32(34)21-29)28-13-11-25(12-14-28)23-7-9-24(10-8-23)26-15-18-30(19-16-26)38-33(35,36)37/h2,13,15-25,27H,1,3-12,14H2
InChIKeyLZLGWKPINQDSOL-UHFFFAOYSA-N
XLogP10.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 510.34
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

4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
CID 88993420
4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-(3-fluoro-4-propylphenyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 88993495
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 88993377
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
CID 66824559
5-(4-ethenylcyclohexyl)-1,3-difluoro-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 88993373
2-(4-ethenylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139853275
4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexan-1-one
CID 67758972
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-1-enoxy]benzene
CID 88998246
methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene
CID 159981765
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-fluorobenzene
CID 19380515
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
CID 67739029
4-[4-[4-[4-(4-ethenylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]-1-ethyl-2-fluorobenzene
CID 88993446

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene?
The IUPAC name of 4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene (CID 88993385) is 4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene is C=CC1CCC(c2ccc(C3=CCC(C4CCC(c5ccc(OC(F)(F)F)cc5)CC4)CC3)c(F)c2)CC1.
What is the InChIKey of 4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene?
The InChIKey is LZLGWKPINQDSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4O/c1-2-22-3-5-27(6-4-22)29-17-20-31(32(34)21-29)28-13-11-25(12-14-28)23-7-9-24(10-8-23)26-15-18-30(19-16-26)38-33(35,36)37/h2,13,15-25,27H,1,3-12,14H2.
What are the key properties of 4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene?
4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene has a molecular weight of 526.66 g/mol, XLogP of 10.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 88993385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).