4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid

C33H31FO8 — CID 10120811

IUPAC4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccc(C(=O)O)cc2)c1CCC(=O)O
InChIInChI=1S/C33H31FO8/c1-2-21-19-27(22-7-11-24(34)12-8-22)28(35)20-31(21)41-18-4-17-40-29-5-3-6-30(26(29)15-16-32(36)37)42-25-13-9-23(10-14-25)33(38)39/h3,5-14,19-20,35H,2,4,15-18H2,1H3,(H,36,37)(H,38,39)
InChIKeyGEFDIHZMVJQGHK-UHFFFAOYSA-N
MW574.60 g/mol
LogP7.12
Rot. Bonds14

About 4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid

4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid (PubChem CID 10120811) has the molecular formula C33H31FO8 and a molecular weight of 574.60 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
PubChem CID10120811
Molecular FormulaC33H31FO8
Molecular Weight574.60 g/mol
Exact Mass574.20
IUPAC Name4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccc(C(=O)O)cc2)c1CCC(=O)O
InChIInChI=1S/C33H31FO8/c1-2-21-19-27(22-7-11-24(34)12-8-22)28(35)20-31(21)41-18-4-17-40-29-5-3-6-30(26(29)15-16-32(36)37)42-25-13-9-23(10-14-25)33(38)39/h3,5-14,19-20,35H,2,4,15-18H2,1H3,(H,36,37)(H,38,39)
InChIKeyGEFDIHZMVJQGHK-UHFFFAOYSA-N
XLogP7.12
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid (CID 10120811) is 4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccc(C(=O)O)cc2)c1CCC(=O)O.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The InChIKey is GEFDIHZMVJQGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FO8/c1-2-21-19-27(22-7-11-24(34)12-8-22)28(35)20-31(21)41-18-4-17-40-29-5-3-6-30(26(29)15-16-32(36)37)42-25-13-9-23(10-14-25)33(38)39/h3,5-14,19-20,35H,2,4,15-18H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid has a molecular weight of 574.60 g/mol, XLogP of 7.12, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid is sourced from PubChem (CID 10120811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).