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

C31H35FO8 — CID 10554772

IUPAC5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(OCCCCC(=O)O)c1CCC(=O)O
InChIInChI=1S/C31H35FO8/c1-2-21-19-25(22-10-12-23(32)13-11-22)26(33)20-29(21)40-18-6-17-39-28-8-5-7-27(24(28)14-15-31(36)37)38-16-4-3-9-30(34)35/h5,7-8,10-13,19-20,33H,2-4,6,9,14-18H2,1H3,(H,34,35)(H,36,37)
InChIKeyVJKKDGSKCGUCMP-UHFFFAOYSA-N
MW554.61 g/mol
LogP6.26
Rot. Bonds17

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

5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid (PubChem CID 10554772) has the molecular formula C31H35FO8 and a molecular weight of 554.61 g/mol. Its IUPAC name is 5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid
PubChem CID10554772
Molecular FormulaC31H35FO8
Molecular Weight554.61 g/mol
Exact Mass554.23
IUPAC Name5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(OCCCCC(=O)O)c1CCC(=O)O
InChIInChI=1S/C31H35FO8/c1-2-21-19-25(22-10-12-23(32)13-11-22)26(33)20-29(21)40-18-6-17-39-28-8-5-7-27(24(28)14-15-31(36)37)38-16-4-3-9-30(34)35/h5,7-8,10-13,19-20,33H,2-4,6,9,14-18H2,1H3,(H,34,35)(H,36,37)
InChIKeyVJKKDGSKCGUCMP-UHFFFAOYSA-N
XLogP6.26
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 56.26
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 5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid?
The IUPAC name of 5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid (CID 10554772) is 5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid?
The canonical SMILES for 5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(OCCCCC(=O)O)c1CCC(=O)O.
What is the InChIKey of 5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid?
The InChIKey is VJKKDGSKCGUCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FO8/c1-2-21-19-25(22-10-12-23(32)13-11-22)26(33)20-29(21)40-18-6-17-39-28-8-5-7-27(24(28)14-15-31(36)37)38-16-4-3-9-30(34)35/h5,7-8,10-13,19-20,33H,2-4,6,9,14-18H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid?
5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid has a molecular weight of 554.61 g/mol, XLogP of 6.26, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid is sourced from PubChem (CID 10554772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).