1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol

C36H48F2O2 — CID 88561973

IUPAC1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol
SMILESCCCC(O)C1CCC(C2CCC(c3ccc(C4CCC(c5ccc(C6CO6)c(F)c5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C36H48F2O2/c1-2-3-35(39)28-14-10-24(11-15-28)23-4-6-25(7-5-23)29-16-18-31(33(37)20-29)27-12-8-26(9-13-27)30-17-19-32(34(38)21-30)36-22-40-36/h16-21,23-28,35-36,39H,2-15,22H2,1H3
InChIKeyCTLQGDHWLNTXRZ-UHFFFAOYSA-N
MW550.77 g/mol
LogP9.72
Rot. Bonds8

About 1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol

1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol (PubChem CID 88561973) has the molecular formula C36H48F2O2 and a molecular weight of 550.77 g/mol. Its IUPAC name is 1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol.

Molecular Properties

Compound Name1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol
PubChem CID88561973
Molecular FormulaC36H48F2O2
Molecular Weight550.77 g/mol
Exact Mass550.36
IUPAC Name1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol
SMILESCCCC(O)C1CCC(C2CCC(c3ccc(C4CCC(c5ccc(C6CO6)c(F)c5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C36H48F2O2/c1-2-3-35(39)28-14-10-24(11-15-28)23-4-6-25(7-5-23)29-16-18-31(33(37)20-29)27-12-8-26(9-13-27)30-17-19-32(34(38)21-30)36-22-40-36/h16-21,23-28,35-36,39H,2-15,22H2,1H3
InChIKeyCTLQGDHWLNTXRZ-UHFFFAOYSA-N
XLogP9.72
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2,3-difluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]butan-1-ol
CID 88589798
1-[4-[2,3-difluoro-4-[4-[[2-fluoro-4-(oxiran-2-yl)phenoxy]methyl]cyclohexyl]phenyl]cyclohexyl]butan-1-ol
CID 88964222
1-[4-[2,3-difluoro-4-[4-[[3-fluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]phenyl]cyclohexyl]butan-1-ol
CID 89124791
1-[2,3-difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]ethyl]phenyl]butan-1-ol
CID 88997587
1-[2,3-difluoro-4-[[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]methoxy]phenyl]butan-1-ol
CID 88977703
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
1-[4-[4-[4-[2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol
CID 89124885
4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene
CID 70797561
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
1-[4-[4-[4-[(E)-2-[2,3-difluoro-4-(oxiran-2-yl)phenyl]ethenyl]phenyl]-2,3-difluorophenyl]cyclohexyl]butan-1-ol
CID 88964167
2-[4-[4-[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 88953262
2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol?
The IUPAC name of 1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol (CID 88561973) is 1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol.
What is the SMILES notation for 1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol?
The canonical SMILES for 1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol is CCCC(O)C1CCC(C2CCC(c3ccc(C4CCC(c5ccc(C6CO6)c(F)c5)CC4)c(F)c3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol?
The InChIKey is CTLQGDHWLNTXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F2O2/c1-2-3-35(39)28-14-10-24(11-15-28)23-4-6-25(7-5-23)29-16-18-31(33(37)20-29)27-12-8-26(9-13-27)30-17-19-32(34(38)21-30)36-22-40-36/h16-21,23-28,35-36,39H,2-15,22H2,1H3.
What are the key properties of 1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol?
1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol has a molecular weight of 550.77 g/mol, XLogP of 9.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol is sourced from PubChem (CID 88561973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).