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

C29H29NO4 — CID 19957423

IUPAC3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(C#Cc3ccccc3)nc2CCC(=O)O)cc1
InChIInChI=1S/C29H29NO4/c1-33-26-17-13-24(14-18-26)11-5-2-3-8-22-34-28-20-16-25(30-27(28)19-21-29(31)32)15-12-23-9-6-4-7-10-23/h4-7,9-11,13-14,16-18,20H,2-3,8,19,21-22H2,1H3,(H,31,32)/b11-5+
InChIKeyOAGUZTBHGPEULF-VZUCSPMQSA-N
MW455.55 g/mol
LogP5.77
Rot. Bonds11

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

3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid (PubChem CID 19957423) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid
PubChem CID19957423
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(C#Cc3ccccc3)nc2CCC(=O)O)cc1
InChIInChI=1S/C29H29NO4/c1-33-26-17-13-24(14-18-26)11-5-2-3-8-22-34-28-20-16-25(30-27(28)19-21-29(31)32)15-12-23-9-6-4-7-10-23/h4-7,9-11,13-14,16-18,20H,2-3,8,19,21-22H2,1H3,(H,31,32)/b11-5+
InChIKeyOAGUZTBHGPEULF-VZUCSPMQSA-N
XLogP5.77
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid (CID 19957423) is 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid is COc1ccc(/C=C/CCCCOc2ccc(C#Cc3ccccc3)nc2CCC(=O)O)cc1.
What is the InChIKey of 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid?
The InChIKey is OAGUZTBHGPEULF-VZUCSPMQSA-N. The full InChI is InChI=1S/C29H29NO4/c1-33-26-17-13-24(14-18-26)11-5-2-3-8-22-34-28-20-16-25(30-27(28)19-21-29(31)32)15-12-23-9-6-4-7-10-23/h4-7,9-11,13-14,16-18,20H,2-3,8,19,21-22H2,1H3,(H,31,32)/b11-5+.
What are the key properties of 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid?
3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid has a molecular weight of 455.55 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-(2-phenylethynyl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 19957423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).