4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid

C34H46F4O7 — CID 19365284

About 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid

4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 19365284) has the molecular formula C34H46F4O7 and a molecular weight of 642.73 g/mol. Its IUPAC name is 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid
• PubChem CID: 19365284
• Molecular Formula: C34H46F4O7
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.32
• IUPAC Name: 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid
• SMILES: CCCCCCCCCCC(=O)OC1(c2ccccc2C(=O)OC(CCCCCOCC)C(F)(F)F)C=CC(C(=O)O)C(F)=C1
• InChI: InChI=1S/C34H46F4O7/c1-3-5-6-7-8-9-10-13-20-30(39)45-33(22-21-26(31(40)41)28(35)24-33)27-18-15-14-17-25(27)32(42)44-29(34(36,37)38)19-12-11-16-23-43-4-2/h14-15,17-18,21-22,24,26,29H,3-13,16,19-20,23H2,1-2H3,(H,40,41)
• InChIKey: WDUHWDRJFYUTDR-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid?

The IUPAC name of 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid (CID 19365284) is 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid.

What is the SMILES notation for 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid?

The canonical SMILES for 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid is CCCCCCCCCCC(=O)OC1(c2ccccc2C(=O)OC(CCCCCOCC)C(F)(F)F)C=CC(C(=O)O)C(F)=C1.

What is the InChIKey of 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid?

The InChIKey is WDUHWDRJFYUTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F4O7/c1-3-5-6-7-8-9-10-13-20-30(39)45-33(22-21-26(31(40)41)28(35)24-33)27-18-15-14-17-25(27)32(42)44-29(34(36,37)38)19-12-11-16-23-43-4-2/h14-15,17-18,21-22,24,26,29H,3-13,16,19-20,23H2,1-2H3,(H,40,41).

What are the key properties of 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid?

4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 642.73 g/mol, XLogP of 8.76, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 19365284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).