methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate

C28H37NO6 — CID 67703760

About methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate

methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate (PubChem CID 67703760) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate
• PubChem CID: 67703760
• Molecular Formula: C28H37NO6
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.26
• IUPAC Name: methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate
• SMILES: COC(=O)CCCCc1ccc(OCCCC/C=C/c2ccc(OC)cc2)c(CCC(=O)OC)n1
• InChI: InChI=1S/C28H37NO6/c1-32-24-16-13-22(14-17-24)10-6-4-5-9-21-35-26-19-15-23(11-7-8-12-27(30)33-2)29-25(26)18-20-28(31)34-3/h6,10,13-17,19H,4-5,7-9,11-12,18,20-21H2,1-3H3/b10-6+
• InChIKey: QGEOWEBTEKUDJY-UXBLZVDNSA-N
• XLogP: 5.34
• TPSA: 83.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate?

The IUPAC name of methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate (CID 67703760) is methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate.

What is the SMILES notation for methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate?

The canonical SMILES for methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate is COC(=O)CCCCc1ccc(OCCCC/C=C/c2ccc(OC)cc2)c(CCC(=O)OC)n1.

What is the InChIKey of methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate?

The InChIKey is QGEOWEBTEKUDJY-UXBLZVDNSA-N. The full InChI is InChI=1S/C28H37NO6/c1-32-24-16-13-22(14-17-24)10-6-4-5-9-21-35-26-19-15-23(11-7-8-12-27(30)33-2)29-25(26)18-20-28(31)34-3/h6,10,13-17,19H,4-5,7-9,11-12,18,20-21H2,1-3H3/b10-6+.

What are the key properties of methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate?

methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate has a molecular weight of 483.61 g/mol, XLogP of 5.34, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[6-(3-methoxy-3-oxopropyl)-5-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]pentanoate is sourced from PubChem (CID 67703760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).