(4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate

C34H34F6O3 — CID 88856492

About (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate

(4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate (PubChem CID 88856492) has the molecular formula C34H34F6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate.

Molecular Properties

• Compound Name: (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate
• PubChem CID: 88856492
• Molecular Formula: C34H34F6O3
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.24
• IUPAC Name: (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate
• SMILES: C/C=C/CCc1ccc(C2CCC(c3ccc(C(=O)Oc4ccc(OCCCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C34H34F6O3/c1-3-5-7-8-22-13-14-23(29(36)28(22)35)20-9-11-21(12-10-20)24-15-16-25(31(38)30(24)37)34(41)43-27-18-17-26(32(39)33(27)40)42-19-6-4-2/h3,5,13-18,20-21H,4,6-12,19H2,1-2H3/b5-3+
• InChIKey: CPBBYWGPOFKIRX-HWKANZROSA-N
• XLogP: 9.87
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate?

The IUPAC name of (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate (CID 88856492) is (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate.

What is the SMILES notation for (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate?

The canonical SMILES for (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate is C/C=C/CCc1ccc(C2CCC(c3ccc(C(=O)Oc4ccc(OCCCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate?

The InChIKey is CPBBYWGPOFKIRX-HWKANZROSA-N. The full InChI is InChI=1S/C34H34F6O3/c1-3-5-7-8-22-13-14-23(29(36)28(22)35)20-9-11-21(12-10-20)24-15-16-25(31(38)30(24)37)34(41)43-27-18-17-26(32(39)33(27)40)42-19-6-4-2/h3,5,13-18,20-21H,4,6-12,19H2,1-2H3/b5-3+.

What are the key properties of (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate?

(4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate has a molecular weight of 604.63 g/mol, XLogP of 9.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate is sourced from PubChem (CID 88856492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).