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

C30H32F6O — CID 122578175

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

5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene (PubChem CID 122578175) has the molecular formula C30H32F6O and a molecular weight of 522.57 g/mol. Its IUPAC name is 5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene
• PubChem CID: 122578175
• Molecular Formula: C30H32F6O
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.24
• IUPAC Name: 5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene
• SMILES: C/C=C/CCC1CC=C(C2CCC(c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C30H32F6O/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-25(26(31)16-23)30(35,36)37-24-17-27(32)29(34)28(33)18-24/h2-3,8,14-19,21-22H,4-7,9-13H2,1H3/b3-2+
• InChIKey: UIYBTMFHMKFERB-NSCUHMNNSA-N
• XLogP: 9.73
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene (CID 122578175) is 5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene.

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

The canonical SMILES for 5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene is C/C=C/CCC1CC=C(C2CCC(c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1.

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

The InChIKey is UIYBTMFHMKFERB-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H32F6O/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-25(26(31)16-23)30(35,36)37-24-17-27(32)29(34)28(33)18-24/h2-3,8,14-19,21-22H,4-7,9-13H2,1H3/b3-2+.

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

5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene has a molecular weight of 522.57 g/mol, XLogP of 9.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 122578175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).