[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate

C30H28F6O3 — CID 88856422

About [4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate

[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate (PubChem CID 88856422) has the molecular formula C30H28F6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is [4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate
• PubChem CID: 88856422
• Molecular Formula: C30H28F6O3
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.19
• IUPAC Name: [4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate
• SMILES: CCCc1ccc(C2CCC(C(=O)Oc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C30H28F6O3/c1-3-5-17-10-11-19(25(32)24(17)31)16-6-8-18(9-7-16)30(37)39-23-15-13-21(27(34)29(23)36)20-12-14-22(38-4-2)28(35)26(20)33/h10-16,18H,3-9H2,1-2H3
• InChIKey: MSMZGVNYAXTUSR-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	8.42
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-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate?

The IUPAC name of [4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate (CID 88856422) is [4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate.

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

The canonical SMILES for [4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate is CCCc1ccc(C2CCC(C(=O)Oc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

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

The InChIKey is MSMZGVNYAXTUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6O3/c1-3-5-17-10-11-19(25(32)24(17)31)16-6-8-18(9-7-16)30(37)39-23-15-13-21(27(34)29(23)36)20-12-14-22(38-4-2)28(35)26(20)33/h10-16,18H,3-9H2,1-2H3.

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

[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate has a molecular weight of 550.54 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 88856422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).