2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide

C32H24N2O5 — CID 162394999

About 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide

2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide (PubChem CID 162394999) has the molecular formula C32H24N2O5 and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide
• PubChem CID: 162394999
• Molecular Formula: C32H24N2O5
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.17
• IUPAC Name: 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3ccccc3CN3C(=O)c4ccccc4C3=O)cc2)cc1
• InChI: InChI=1S/C32H24N2O5/c1-39-25-17-10-21(11-18-25)12-19-29(35)22-13-15-24(16-14-22)33-30(36)26-7-3-2-6-23(26)20-34-31(37)27-8-4-5-9-28(27)32(34)38/h2-19H,20H2,1H3,(H,33,36)/b19-12+
• InChIKey: JBOHYFQAAQZCNT-XDHOZWIPSA-N
• XLogP: 5.64
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide?

The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide (CID 162394999) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide.

What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide?

The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide is COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3ccccc3CN3C(=O)c4ccccc4C3=O)cc2)cc1.

What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide?

The InChIKey is JBOHYFQAAQZCNT-XDHOZWIPSA-N. The full InChI is InChI=1S/C32H24N2O5/c1-39-25-17-10-21(11-18-25)12-19-29(35)22-13-15-24(16-14-22)33-30(36)26-7-3-2-6-23(26)20-34-31(37)27-8-4-5-9-28(27)32(34)38/h2-19H,20H2,1H3,(H,33,36)/b19-12+.

What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide?

2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide has a molecular weight of 516.55 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]benzamide is sourced from PubChem (CID 162394999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).