[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate

C34H32F6O3 — CID 88856433

About [4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate

[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate (PubChem CID 88856433) has the molecular formula C34H32F6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is [4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: [4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 88856433
• Molecular Formula: C34H32F6O3
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.23
• IUPAC Name: [4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate
• SMILES: C/C=C/CCc1ccc(C2=CCC(C(=O)Oc3ccc(-c4ccc(OCCCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C34H32F6O3/c1-3-5-7-8-21-13-14-23(29(36)28(21)35)20-9-11-22(12-10-20)34(41)43-27-18-16-25(31(38)33(27)40)24-15-17-26(32(39)30(24)37)42-19-6-4-2/h3,5,9,13-18,22H,4,6-8,10-12,19H2,1-2H3/b5-3+
• InChIKey: SULQURCYIAUGCE-HWKANZROSA-N
• XLogP: 9.66
• 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	602.62
LogP ≤ 5	9.66
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-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of [4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate (CID 88856433) is [4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for [4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for [4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate is C/C=C/CCc1ccc(C2=CCC(C(=O)Oc3ccc(-c4ccc(OCCCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of [4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate?

The InChIKey is SULQURCYIAUGCE-HWKANZROSA-N. The full InChI is InChI=1S/C34H32F6O3/c1-3-5-7-8-21-13-14-23(29(36)28(21)35)20-9-11-22(12-10-20)34(41)43-27-18-16-25(31(38)33(27)40)24-15-17-26(32(39)30(24)37)42-19-6-4-2/h3,5,9,13-18,22H,4,6-8,10-12,19H2,1-2H3/b5-3+.

What are the key properties of [4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate?

[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 602.62 g/mol, XLogP of 9.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 88856433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).