[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate

C37H40F4O4 — CID 88893832

About [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate

[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 88893832) has the molecular formula C37H40F4O4 and a molecular weight of 624.72 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate
• PubChem CID: 88893832
• Molecular Formula: C37H40F4O4
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.29
• IUPAC Name: [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate
• SMILES: CCCC(O)c1ccc(-c2ccc(OC(=O)C3CCC(C4CCC(c5ccc(C6CO6)c(F)c5F)CC4)CC3)cc2)c(F)c1F
• InChI: InChI=1S/C37H40F4O4/c1-2-3-31(42)29-18-16-27(33(38)35(29)40)24-12-14-26(15-13-24)45-37(43)25-10-6-22(7-11-25)21-4-8-23(9-5-21)28-17-19-30(32-20-44-32)36(41)34(28)39/h12-19,21-23,25,31-32,42H,2-11,20H2,1H3
• InChIKey: MLRRCWQLMNUZTH-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate?

The IUPAC name of [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate (CID 88893832) is [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate?

The canonical SMILES for [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate is CCCC(O)c1ccc(-c2ccc(OC(=O)C3CCC(C4CCC(c5ccc(C6CO6)c(F)c5F)CC4)CC3)cc2)c(F)c1F.

What is the InChIKey of [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate?

The InChIKey is MLRRCWQLMNUZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F4O4/c1-2-3-31(42)29-18-16-27(33(38)35(29)40)24-12-14-26(15-13-24)45-37(43)25-10-6-22(7-11-25)21-4-8-23(9-5-21)28-17-19-30(32-20-44-32)36(41)34(28)39/h12-19,21-23,25,31-32,42H,2-11,20H2,1H3.

What are the key properties of [4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate?

[4-[2,3-difluoro-4-(1-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 624.72 g/mol, XLogP of 9.50, 9 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-hydroxybutyl)phenyl]phenyl] 4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 88893832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).