1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol

C30H28F6O3 — CID 88857330

About 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol

1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol (PubChem CID 88857330) has the molecular formula C30H28F6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol
• PubChem CID: 88857330
• Molecular Formula: C30H28F6O3
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.19
• IUPAC Name: 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol
• SMILES: CCC(O)c1ccc(C2CCC(OCc3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C30H28F6O3/c1-2-23(37)21-11-9-18(26(32)29(21)35)15-3-6-17(7-4-15)38-13-16-5-8-19(27(33)25(16)31)20-10-12-22(24-14-39-24)30(36)28(20)34/h5,8-12,15,17,23-24,37H,2-4,6-7,13-14H2,1H3
• InChIKey: HRJJVNUSMMGGIB-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

The IUPAC name of 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol (CID 88857330) is 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol.

What is the SMILES notation for 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

The canonical SMILES for 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol is CCC(O)c1ccc(C2CCC(OCc3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

The InChIKey is HRJJVNUSMMGGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6O3/c1-2-23(37)21-11-9-18(26(32)29(21)35)15-3-6-17(7-4-15)38-13-16-5-8-19(27(33)25(16)31)20-10-12-22(24-14-39-24)30(36)28(20)34/h5,8-12,15,17,23-24,37H,2-4,6-7,13-14H2,1H3.

What are the key properties of 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol?

1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol has a molecular weight of 550.54 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorophenyl]propan-1-ol is sourced from PubChem (CID 88857330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).