4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid

C31H35FO8 — CID 54229693

About 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid

4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 54229693) has the molecular formula C31H35FO8 and a molecular weight of 554.61 g/mol. Its IUPAC name is 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid
• PubChem CID: 54229693
• Molecular Formula: C31H35FO8
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.23
• IUPAC Name: 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid
• SMILES: COc1c(C)c(OCCCOc2ccc(F)cc2)c(C)c(C)c1OC(=O)c1c(C)c(C)c(C(=O)O)c(OC)c1C
• InChI: InChI=1S/C31H35FO8/c1-16-17(2)25(30(33)34)27(36-7)20(5)24(16)31(35)40-29-19(4)18(3)26(21(6)28(29)37-8)39-15-9-14-38-23-12-10-22(32)11-13-23/h10-13H,9,14-15H2,1-8H3,(H,33,34)
• InChIKey: QIJCKMXOGJQLID-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?

The IUPAC name of 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid (CID 54229693) is 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid.

What is the SMILES notation for 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?

The canonical SMILES for 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid is COc1c(C)c(OCCCOc2ccc(F)cc2)c(C)c(C)c1OC(=O)c1c(C)c(C)c(C(=O)O)c(OC)c1C.

What is the InChIKey of 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?

The InChIKey is QIJCKMXOGJQLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FO8/c1-16-17(2)25(30(33)34)27(36-7)20(5)24(16)31(35)40-29-19(4)18(3)26(21(6)28(29)37-8)39-15-9-14-38-23-12-10-22(32)11-13-23/h10-13H,9,14-15H2,1-8H3,(H,33,34).

What are the key properties of 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?

4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 554.61 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(4-fluorophenoxy)propoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 54229693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).