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

C31H34Br2O8 — CID 54357774

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

4-[4-[3-(2,4-dibromophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 54357774) has the molecular formula C31H34Br2O8 and a molecular weight of 694.41 g/mol. Its IUPAC name is 4-[4-[3-(2,4-dibromophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(2,4-dibromophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
• PubChem CID: 54357774
• Molecular Formula: C31H34Br2O8
• Molecular Weight: 694.41 g/mol
• Exact Mass: 692.06
• IUPAC Name: 4-[4-[3-(2,4-dibromophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
• SMILES: COc1c(C)c(OC(=O)c2c(C)c(C)c(OCCCOc3ccc(Br)cc3Br)c(C)c2OC)c(C)c(C)c1C(=O)O
• InChI: InChI=1S/C31H34Br2O8/c1-15-18(4)27(20(6)28(37-7)24(15)30(34)35)41-31(36)25-16(2)17(3)26(19(5)29(25)38-8)40-13-9-12-39-23-11-10-21(32)14-22(23)33/h10-11,14H,9,12-13H2,1-8H3,(H,34,35)
• InChIKey: UKIGFFQJIDMBLD-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.41
LogP ≤ 5	7.84
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-(2,4-dibromophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?

The IUPAC name of 4-[4-[3-(2,4-dibromophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (CID 54357774) is 4-[4-[3-(2,4-dibromophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

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

The canonical SMILES for 4-[4-[3-(2,4-dibromophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is COc1c(C)c(OC(=O)c2c(C)c(C)c(OCCCOc3ccc(Br)cc3Br)c(C)c2OC)c(C)c(C)c1C(=O)O.

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

The InChIKey is UKIGFFQJIDMBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Br2O8/c1-15-18(4)27(20(6)28(37-7)24(15)30(34)35)41-31(36)25-16(2)17(3)26(19(5)29(25)38-8)40-13-9-12-39-23-11-10-21(32)14-22(23)33/h10-11,14H,9,12-13H2,1-8H3,(H,34,35).

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

4-[4-[3-(2,4-dibromophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 694.41 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2,4-dibromophenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 54357774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).