4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

C33H40O8 — CID 19437950

About 4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 19437950) has the molecular formula C33H40O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
• PubChem CID: 19437950
• Molecular Formula: C33H40O8
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.27
• IUPAC Name: 4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
• SMILES: CCc1ccc(OCCCOc2c(C)c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)O)c(OC)c3C)c(OC)c2C)cc1
• InChI: InChI=1S/C33H40O8/c1-10-24-12-14-25(15-13-24)39-16-11-17-40-28-20(4)19(3)27(31(38-9)22(28)6)33(36)41-29-21(5)18(2)26(32(34)35)30(37-8)23(29)7/h12-15H,10-11,16-17H2,1-9H3,(H,34,35)
• InChIKey: RTHZYWJLNGRMBD-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	6.88
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-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?

The IUPAC name of 4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (CID 19437950) is 4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

What is the SMILES notation for 4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?

The canonical SMILES for 4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is CCc1ccc(OCCCOc2c(C)c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)O)c(OC)c3C)c(OC)c2C)cc1.

What is the InChIKey of 4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?

The InChIKey is RTHZYWJLNGRMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O8/c1-10-24-12-14-25(15-13-24)39-16-11-17-40-28-20(4)19(3)27(31(38-9)22(28)6)33(36)41-29-21(5)18(2)26(32(34)35)30(37-8)23(29)7/h12-15H,10-11,16-17H2,1-9H3,(H,34,35).

What are the key properties of 4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?

4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 564.68 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 19437950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).