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

C34H41FO8 — CID 54525305

IUPAC4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C)c(OCCCCCCOc2ccc(F)cc2)c(C)c(C)c1OC(=O)c1c(C)c(C)c(C(=O)O)c(OC)c1C
InChIInChI=1S/C34H41FO8/c1-19-20(2)28(33(36)37)30(39-7)23(5)27(19)34(38)43-32-22(4)21(3)29(24(6)31(32)40-8)42-18-12-10-9-11-17-41-26-15-13-25(35)14-16-26/h13-16H,9-12,17-18H2,1-8H3,(H,36,37)
InChIKeyYSRZRJSHSXSPQJ-UHFFFAOYSA-N
MW596.69 g/mol
LogP7.63
Rot. Bonds14

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

4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 54525305) has the molecular formula C34H41FO8 and a molecular weight of 596.69 g/mol. Its IUPAC name is 4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

Compound Name4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid
PubChem CID54525305
Molecular FormulaC34H41FO8
Molecular Weight596.69 g/mol
Exact Mass596.28
IUPAC Name4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C)c(OCCCCCCOc2ccc(F)cc2)c(C)c(C)c1OC(=O)c1c(C)c(C)c(C(=O)O)c(OC)c1C
InChIInChI=1S/C34H41FO8/c1-19-20(2)28(33(36)37)30(39-7)23(5)27(19)34(38)43-32-22(4)21(3)29(24(6)31(32)40-8)42-18-12-10-9-11-17-41-26-15-13-25(35)14-16-26/h13-16H,9-12,17-18H2,1-8H3,(H,36,37)
InChIKeyYSRZRJSHSXSPQJ-UHFFFAOYSA-N
XLogP7.63
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?
The IUPAC name of 4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid (CID 54525305) is 4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid.
What is the SMILES notation for 4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?
The canonical SMILES for 4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid is COc1c(C)c(OCCCCCCOc2ccc(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-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?
The InChIKey is YSRZRJSHSXSPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FO8/c1-19-20(2)28(33(36)37)30(39-7)23(5)27(19)34(38)43-32-22(4)21(3)29(24(6)31(32)40-8)42-18-12-10-9-11-17-41-26-15-13-25(35)14-16-26/h13-16H,9-12,17-18H2,1-8H3,(H,36,37).
What are the key properties of 4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?
4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 596.69 g/mol, XLogP of 7.63, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(4-fluorophenoxy)hexoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 54525305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).