[4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate

C38H38F6O4 — CID 88893831

About [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate

[4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate (PubChem CID 88893831) has the molecular formula C38H38F6O4 and a molecular weight of 672.71 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate.

Molecular Properties

• Compound Name: [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate
• PubChem CID: 88893831
• Molecular Formula: C38H38F6O4
• Molecular Weight: 672.71 g/mol
• Exact Mass: 672.27
• IUPAC Name: [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate
• SMILES: CCCCC(O)c1ccc(C2CCC(OC(=O)c3ccc(C4CC=C(c5ccc(C6CO6)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C38H38F6O4/c1-2-3-4-30(45)27-16-13-24(32(39)35(27)42)22-9-11-23(12-10-22)48-38(46)29-18-15-26(34(41)37(29)44)21-7-5-20(6-8-21)25-14-17-28(31-19-47-31)36(43)33(25)40/h5,13-18,21-23,30-31,45H,2-4,6-12,19H2,1H3
• InChIKey: YJYBXRNRYVOZPP-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.71
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate?

The IUPAC name of [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate (CID 88893831) is [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate.

What is the SMILES notation for [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate?

The canonical SMILES for [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate is CCCCC(O)c1ccc(C2CCC(OC(=O)c3ccc(C4CC=C(c5ccc(C6CO6)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate?

The InChIKey is YJYBXRNRYVOZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F6O4/c1-2-3-4-30(45)27-16-13-24(32(39)35(27)42)22-9-11-23(12-10-22)48-38(46)29-18-15-26(34(41)37(29)44)21-7-5-20(6-8-21)25-14-17-28(31-19-47-31)36(43)33(25)40/h5,13-18,21-23,30-31,45H,2-4,6-12,19H2,1H3.

What are the key properties of [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate?

[4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate has a molecular weight of 672.71 g/mol, XLogP of 10.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,3-difluoro-4-(1-hydroxypentyl)phenyl]cyclohexyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-2,3-difluorobenzoate is sourced from PubChem (CID 88893831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).