5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene

C31H31F9O — CID 122578266

About 5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene

5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene (PubChem CID 122578266) has the molecular formula C31H31F9O and a molecular weight of 590.57 g/mol. Its IUPAC name is 5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene
• PubChem CID: 122578266
• Molecular Formula: C31H31F9O
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.22
• IUPAC Name: 5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene
• SMILES: C/C=C/CCC1CC=C(C2CCC(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C31H31F9O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-22(13-11-20)31(39,40)41-23-16-24(32)28(25(33)17-23)21-14-26(34)29(27(35)15-21)30(36,37)38/h2-3,8,14-18,20,22H,4-7,9-13H2,1H3/b3-2+
• InChIKey: XMRCNIWIOLBIAJ-NSCUHMNNSA-N
• XLogP: 10.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	10.79
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-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene?

The IUPAC name of 5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene (CID 122578266) is 5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene is C/C=C/CCC1CC=C(C2CCC(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.

What is the InChIKey of 5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene?

The InChIKey is XMRCNIWIOLBIAJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H31F9O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-22(13-11-20)31(39,40)41-23-16-24(32)28(25(33)17-23)21-14-26(34)29(27(35)15-21)30(36,37)38/h2-3,8,14-18,20,22H,4-7,9-13H2,1H3/b3-2+.

What are the key properties of 5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene?

5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene has a molecular weight of 590.57 g/mol, XLogP of 10.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]methoxy]-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluorobenzene is sourced from PubChem (CID 122578266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).