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

C30H26F6O3 — CID 88857313

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

1-[4-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]propan-1-ol (PubChem CID 88857313) has the molecular formula C30H26F6O3 and a molecular weight of 548.52 g/mol. Its IUPAC name is 1-[4-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]-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]cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]propan-1-ol
• PubChem CID: 88857313
• Molecular Formula: C30H26F6O3
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.18
• IUPAC Name: 1-[4-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]propan-1-ol
• SMILES: CCC(O)c1ccc(COC2CC=C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C30H26F6O3/c1-2-23(37)21-8-5-16(25(31)29(21)35)13-38-17-6-3-15(4-7-17)18-9-10-19(27(33)26(18)32)20-11-12-22(24-14-39-24)30(36)28(20)34/h3,5,8-12,17,23-24,37H,2,4,6-7,13-14H2,1H3
• InChIKey: REQMJKHGTVRKST-UHFFFAOYSA-N
• XLogP: 7.86
• 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	548.52
LogP ≤ 5	7.86
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]cyclohex-3-en-1-yl]oxymethyl]-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]cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]propan-1-ol (CID 88857313) is 1-[4-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]-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]cyclohex-3-en-1-yl]oxymethyl]-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]cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]propan-1-ol is CCC(O)c1ccc(COC2CC=C(c3ccc(-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]cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]propan-1-ol?

The InChIKey is REQMJKHGTVRKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6O3/c1-2-23(37)21-8-5-16(25(31)29(21)35)13-38-17-6-3-15(4-7-17)18-9-10-19(27(33)26(18)32)20-11-12-22(24-14-39-24)30(36)28(20)34/h3,5,8-12,17,23-24,37H,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]cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]propan-1-ol?

1-[4-[[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]propan-1-ol has a molecular weight of 548.52 g/mol, XLogP of 7.86, 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]cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]propan-1-ol is sourced from PubChem (CID 88857313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).