[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C28H23N3O7 — CID 2477799

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2477799) has the molecular formula C28H23N3O7 and a molecular weight of 513.51 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 2477799
• Molecular Formula: C28H23N3O7
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.15
• IUPAC Name: [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: COc1ccc(C(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)c(OC)c1
• InChI: InChI=1S/C28H23N3O7/c1-36-23-12-13-24(26(16-23)37-2)25(32)18-38-27(33)14-11-20-17-30(21-8-4-3-5-9-21)29-28(20)19-7-6-10-22(15-19)31(34)35/h3-17H,18H2,1-2H3/b14-11+
• InChIKey: WUWNLSWOXMTFOX-SDNWHVSQSA-N
• XLogP: 4.90
• TPSA: 122.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	4.90
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'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2477799) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)c(OC)c1.

What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The InChIKey is WUWNLSWOXMTFOX-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H23N3O7/c1-36-23-12-13-24(26(16-23)37-2)25(32)18-38-27(33)14-11-20-17-30(21-8-4-3-5-9-21)29-28(20)19-7-6-10-22(15-19)31(34)35/h3-17H,18H2,1-2H3/b14-11+.

What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 513.51 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2477799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).