[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C27H20N2O9 — CID 20998443

About [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 20998443) has the molecular formula C27H20N2O9 and a molecular weight of 516.46 g/mol. Its IUPAC name is [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

• Compound Name: [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
• PubChem CID: 20998443
• Molecular Formula: C27H20N2O9
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.12
• IUPAC Name: [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
• SMILES: COc1ccc(/C=C/C(=O)c2ccccc2OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OC
• InChI: InChI=1S/C27H20N2O9/c1-36-22-13-11-16(14-23(22)37-2)10-12-20(30)17-6-3-4-9-21(17)38-24(31)15-28-26(32)18-7-5-8-19(29(34)35)25(18)27(28)33/h3-14H,15H2,1-2H3/b12-10+
• InChIKey: BHIBMKMWMVUTLA-ZRDIBKRKSA-N
• XLogP: 3.71
• TPSA: 142.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?

The IUPAC name of [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 20998443) is [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

What is the SMILES notation for [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?

The canonical SMILES for [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is COc1ccc(/C=C/C(=O)c2ccccc2OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OC.

What is the InChIKey of [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?

The InChIKey is BHIBMKMWMVUTLA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H20N2O9/c1-36-22-13-11-16(14-23(22)37-2)10-12-20(30)17-6-3-4-9-21(17)38-24(31)15-28-26(32)18-7-5-8-19(29(34)35)25(18)27(28)33/h3-14H,15H2,1-2H3/b12-10+.

What are the key properties of [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?

[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 516.46 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 20998443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).