3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid

C27H29FO6 — CID 11798501

IUPAC3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(OC)c1CCC(=O)O
InChIInChI=1S/C27H29FO6/c1-3-18-16-22(19-8-10-20(28)11-9-19)23(29)17-26(18)34-15-5-14-33-25-7-4-6-24(32-2)21(25)12-13-27(30)31/h4,6-11,16-17,29H,3,5,12-15H2,1-2H3,(H,30,31)
InChIKeyQSUIWWGTFAMTIF-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.63
Rot. Bonds12

About 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid

3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid (PubChem CID 11798501) has the molecular formula C27H29FO6 and a molecular weight of 468.52 g/mol. Its IUPAC name is 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid
PubChem CID11798501
Molecular FormulaC27H29FO6
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(OC)c1CCC(=O)O
InChIInChI=1S/C27H29FO6/c1-3-18-16-22(19-8-10-20(28)11-9-19)23(29)17-26(18)34-15-5-14-33-25-7-4-6-24(32-2)21(25)12-13-27(30)31/h4,6-11,16-17,29H,3,5,12-15H2,1-2H3,(H,30,31)
InChIKeyQSUIWWGTFAMTIF-UHFFFAOYSA-N
XLogP5.63
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid (CID 11798501) is 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(OC)c1CCC(=O)O.
What is the InChIKey of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid?
The InChIKey is QSUIWWGTFAMTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO6/c1-3-18-16-22(19-8-10-20(28)11-9-19)23(29)17-26(18)34-15-5-14-33-25-7-4-6-24(32-2)21(25)12-13-27(30)31/h4,6-11,16-17,29H,3,5,12-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid?
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid has a molecular weight of 468.52 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-methoxyphenyl]propanoic acid is sourced from PubChem (CID 11798501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).