[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate

C29H24F6O3 — CID 88856517

About [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate

[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate (PubChem CID 88856517) has the molecular formula C29H24F6O3 and a molecular weight of 534.50 g/mol. Its IUPAC name is [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate.

Molecular Properties

• Compound Name: [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate
• PubChem CID: 88856517
• Molecular Formula: C29H24F6O3
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.16
• IUPAC Name: [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate
• SMILES: CCCOc1ccc(C(=O)Oc2ccc(C3=CCC(c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C29H24F6O3/c1-3-14-37-21-12-11-20(26(33)27(21)34)29(36)38-22-13-10-19(25(32)28(22)35)17-7-5-16(6-8-17)18-9-4-15(2)23(30)24(18)31/h4,7,9-13,16H,3,5-6,8,14H2,1-2H3
• InChIKey: XUZHRRSCWDUOAO-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate?

The IUPAC name of [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate (CID 88856517) is [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate.

What is the SMILES notation for [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate?

The canonical SMILES for [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(C3=CCC(c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate?

The InChIKey is XUZHRRSCWDUOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6O3/c1-3-14-37-21-12-11-20(26(33)27(21)34)29(36)38-22-13-10-19(25(32)28(22)35)17-7-5-16(6-8-17)18-9-4-15(2)23(30)24(18)31/h4,7,9-13,16H,3,5-6,8,14H2,1-2H3.

What are the key properties of [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate?

[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate has a molecular weight of 534.50 g/mol, XLogP of 8.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-propoxybenzoate is sourced from PubChem (CID 88856517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).