2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile

C28H23N3O6 — CID 139755808

About 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile

2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile (PubChem CID 139755808) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
• PubChem CID: 139755808
• Molecular Formula: C28H23N3O6
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
• SMILES: COc1ccc(-c2c(C#N)c(Oc3ccc4c(c3)OCO4)nc(C)c2C=CCN2C(=O)CCC2=O)cc1
• InChI: InChI=1S/C28H23N3O6/c1-17-21(4-3-13-31-25(32)11-12-26(31)33)27(18-5-7-19(34-2)8-6-18)22(15-29)28(30-17)37-20-9-10-23-24(14-20)36-16-35-23/h3-10,14H,11-13,16H2,1-2H3
• InChIKey: HPMYWBDOIKAEHP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 110.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile?

The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile (CID 139755808) is 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile?

The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile is COc1ccc(-c2c(C#N)c(Oc3ccc4c(c3)OCO4)nc(C)c2C=CCN2C(=O)CCC2=O)cc1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile?

The InChIKey is HPMYWBDOIKAEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-17-21(4-3-13-31-25(32)11-12-26(31)33)27(18-5-7-19(34-2)8-6-18)22(15-29)28(30-17)37-20-9-10-23-24(14-20)36-16-35-23/h3-10,14H,11-13,16H2,1-2H3.

What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile?

2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 497.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yloxy)-5-[3-(2,5-dioxopyrrolidin-1-yl)prop-1-enyl]-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139755808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).