5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene

C31H39F7O — CID 122502027

About 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene

5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene (PubChem CID 122502027) has the molecular formula C31H39F7O and a molecular weight of 560.64 g/mol. Its IUPAC name is 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene
• PubChem CID: 122502027
• Molecular Formula: C31H39F7O
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.29
• IUPAC Name: 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene
• SMILES: C/C=C/C1CCC(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)CC3)CC2)CC1
• InChI: InChI=1S/C31H39F7O/c1-2-3-20-6-12-23(13-7-20)24-14-8-21(9-15-24)4-5-22-10-16-25(17-11-22)31(37,38)39-26-18-27(32)29(28(33)19-26)30(34,35)36/h2-5,18-25H,6-17H2,1H3/b3-2+,5-4+
• InChIKey: ZHCMUNYHTLMSDY-MQQKCMAXSA-N
• XLogP: 10.51
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene?

The IUPAC name of 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene (CID 122502027) is 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene.

What is the SMILES notation for 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene?

The canonical SMILES for 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene is C/C=C/C1CCC(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)CC3)CC2)CC1.

What is the InChIKey of 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene?

The InChIKey is ZHCMUNYHTLMSDY-MQQKCMAXSA-N. The full InChI is InChI=1S/C31H39F7O/c1-2-3-20-6-12-23(13-7-20)24-14-8-21(9-15-24)4-5-22-10-16-25(17-11-22)31(37,38)39-26-18-27(32)29(28(33)19-26)30(34,35)36/h2-5,18-25H,6-17H2,1H3/b3-2+,5-4+.

What are the key properties of 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene?

5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene has a molecular weight of 560.64 g/mol, XLogP of 10.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 122502027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).