3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid

C26H31NO5 — CID 19957444

About 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid

3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid (PubChem CID 19957444) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid
• PubChem CID: 19957444
• Molecular Formula: C26H31NO5
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.22
• IUPAC Name: 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid
• SMILES: COc1ccc(/C=C/CCCCOc2ccc(C#CCCCO)nc2CCC(=O)O)cc1
• InChI: InChI=1S/C26H31NO5/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,2-4,7-8,16,18-20H2,1H3,(H,29,30)/b9-5+
• InChIKey: HJUVNPGJKWLPTO-WEVVVXLNSA-N
• XLogP: 4.49
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid?

The IUPAC name of 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid (CID 19957444) is 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid?

The canonical SMILES for 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid is COc1ccc(/C=C/CCCCOc2ccc(C#CCCCO)nc2CCC(=O)O)cc1.

What is the InChIKey of 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid?

The InChIKey is HJUVNPGJKWLPTO-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H31NO5/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,2-4,7-8,16,18-20H2,1H3,(H,29,30)/b9-5+.

What are the key properties of 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid?

3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid has a molecular weight of 437.54 g/mol, XLogP of 4.49, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-hydroxypent-1-ynyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 19957444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).