2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid

C32H31FN2O5 — CID 23501775

IUPAC2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C32H31FN2O5/c33-26-14-12-24(13-15-26)28-20-25(23-7-3-1-4-8-23)21-31(35-28)40-18-6-2-5-9-30(37)34-29(32(38)39)19-22-10-16-27(36)17-11-22/h1,3-4,7-8,10-17,20-21,29,36H,2,5-6,9,18-19H2,(H,34,37)(H,38,39)
InChIKeyWLUWVGSDGCNLMH-UHFFFAOYSA-N
MW542.61 g/mol
LogP6.01
Rot. Bonds13

About 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid

2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 23501775) has the molecular formula C32H31FN2O5 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID23501775
Molecular FormulaC32H31FN2O5
Molecular Weight542.61 g/mol
Exact Mass542.22
IUPAC Name2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C32H31FN2O5/c33-26-14-12-24(13-15-26)28-20-25(23-7-3-1-4-8-23)21-31(35-28)40-18-6-2-5-9-30(37)34-29(32(38)39)19-22-10-16-27(36)17-11-22/h1,3-4,7-8,10-17,20-21,29,36H,2,5-6,9,18-19H2,(H,34,37)(H,38,39)
InChIKeyWLUWVGSDGCNLMH-UHFFFAOYSA-N
XLogP6.01
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 56.01
H-Bond Donors ≤ 53
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 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 23501775) is 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid is O=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is WLUWVGSDGCNLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O5/c33-26-14-12-24(13-15-26)28-20-25(23-7-3-1-4-8-23)21-31(35-28)40-18-6-2-5-9-30(37)34-29(32(38)39)19-22-10-16-27(36)17-11-22/h1,3-4,7-8,10-17,20-21,29,36H,2,5-6,9,18-19H2,(H,34,37)(H,38,39).
What are the key properties of 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 542.61 g/mol, XLogP of 6.01, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 23501775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).