1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol

C32H31F5O2 — CID 88857796

About 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol

1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol (PubChem CID 88857796) has the molecular formula C32H31F5O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol
• PubChem CID: 88857796
• Molecular Formula: C32H31F5O2
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol
• SMILES: CCCCCC(O)c1ccc(C2CC=C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3)CC2)c(F)c1F
• InChI: InChI=1S/C32H31F5O2/c1-2-3-4-5-27(38)24-14-12-21(29(34)31(24)36)19-8-6-18(7-9-19)20-10-11-22(26(33)16-20)23-13-15-25(28-17-39-28)32(37)30(23)35/h6,10-16,19,27-28,38H,2-5,7-9,17H2,1H3
• InChIKey: BMCANWFGBGRRJU-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol?

The IUPAC name of 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol (CID 88857796) is 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol.

What is the SMILES notation for 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol?

The canonical SMILES for 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol is CCCCCC(O)c1ccc(C2CC=C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3)CC2)c(F)c1F.

What is the InChIKey of 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol?

The InChIKey is BMCANWFGBGRRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5O2/c1-2-3-4-5-27(38)24-14-12-21(29(34)31(24)36)19-8-6-18(7-9-19)20-10-11-22(26(33)16-20)23-13-15-25(28-17-39-28)32(37)30(23)35/h6,10-16,19,27-28,38H,2-5,7-9,17H2,1H3.

What are the key properties of 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol?

1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol has a molecular weight of 542.59 g/mol, XLogP of 9.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol is sourced from PubChem (CID 88857796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).