3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid

C26H35NO5 — CID 19957436

IUPAC3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(CCCCCO)nc2CCC(=O)O)cc1
InChIInChI=1S/C26H35NO5/c1-31-23-14-11-21(12-15-23)9-5-2-3-8-20-32-25-17-13-22(10-6-4-7-19-28)27-24(25)16-18-26(29)30/h5,9,11-15,17,28H,2-4,6-8,10,16,18-20H2,1H3,(H,29,30)/b9-5+
InChIKeyWNNVVVCHLWINDS-WEVVVXLNSA-N
MW441.57 g/mol
LogP5.07
Rot. Bonds16

About 3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid

3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid (PubChem CID 19957436) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid
PubChem CID19957436
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(CCCCCO)nc2CCC(=O)O)cc1
InChIInChI=1S/C26H35NO5/c1-31-23-14-11-21(12-15-23)9-5-2-3-8-20-32-25-17-13-22(10-6-4-7-19-28)27-24(25)16-18-26(29)30/h5,9,11-15,17,28H,2-4,6-8,10,16,18-20H2,1H3,(H,29,30)/b9-5+
InChIKeyWNNVVVCHLWINDS-WEVVVXLNSA-N
XLogP5.07
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.07
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-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid (CID 19957436) is 3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid is COc1ccc(/C=C/CCCCOc2ccc(CCCCCO)nc2CCC(=O)O)cc1.
What is the InChIKey of 3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid?
The InChIKey is WNNVVVCHLWINDS-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H35NO5/c1-31-23-14-11-21(12-15-23)9-5-2-3-8-20-32-25-17-13-22(10-6-4-7-19-28)27-24(25)16-18-26(29)30/h5,9,11-15,17,28H,2-4,6-8,10,16,18-20H2,1H3,(H,29,30)/b9-5+.
What are the key properties of 3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid?
3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid has a molecular weight of 441.57 g/mol, XLogP of 5.07, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-hydroxypentyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 19957436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).