[4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate

C34H32F6O3 — CID 58453812

About [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate

[4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate (PubChem CID 58453812) has the molecular formula C34H32F6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
• PubChem CID: 58453812
• Molecular Formula: C34H32F6O3
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.23
• IUPAC Name: [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
• SMILES: CCOc1ccc(-c2ccc(C3CCC(C(=O)OC4CC=C(c5ccc(C)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C34H32F6O3/c1-3-42-27-17-16-26(32(39)33(27)40)25-15-14-24(30(37)31(25)38)19-5-7-21(8-6-19)34(41)43-22-11-9-20(10-12-22)23-13-4-18(2)28(35)29(23)36/h4,9,13-17,19,21-22H,3,5-8,10-12H2,1-2H3
• InChIKey: GFYNPKXTHXVVEZ-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?

The IUPAC name of [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate (CID 58453812) is [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?

The canonical SMILES for [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate is CCOc1ccc(-c2ccc(C3CCC(C(=O)OC4CC=C(c5ccc(C)c(F)c5F)CC4)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?

The InChIKey is GFYNPKXTHXVVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6O3/c1-3-42-27-17-16-26(32(39)33(27)40)25-15-14-24(30(37)31(25)38)19-5-7-21(8-6-19)34(41)43-22-11-9-20(10-12-22)23-13-4-18(2)28(35)29(23)36/h4,9,13-17,19,21-22H,3,5-8,10-12H2,1-2H3.

What are the key properties of [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate?

[4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate has a molecular weight of 602.62 g/mol, XLogP of 9.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58453812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).