[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C21H22N2O8 — CID 46619075

About [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 46619075) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 46619075
• Molecular Formula: C21H22N2O8
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.14
• IUPAC Name: [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C21H22N2O8/c1-13(21(25)22-17-9-8-15(28-2)11-18(17)23(26)27)31-20(24)10-6-14-5-7-16(29-3)12-19(14)30-4/h5-13H,1-4H3,(H,22,25)/b10-6+
• InChIKey: LXGWKOLIXVJOQS-UXBLZVDNSA-N
• XLogP: 3.20
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 46619075) is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c(OC)c1.

What is the InChIKey of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

The InChIKey is LXGWKOLIXVJOQS-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-13(21(25)22-17-9-8-15(28-2)11-18(17)23(26)27)31-20(24)10-6-14-5-7-16(29-3)12-19(14)30-4/h5-13H,1-4H3,(H,22,25)/b10-6+.

What are the key properties of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 430.41 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46619075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).