(E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide

C25H22Cl2N2O4 — CID 42709104

About (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42709104) has the molecular formula C25H22Cl2N2O4 and a molecular weight of 485.37 g/mol. Its IUPAC name is (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 42709104
• Molecular Formula: C25H22Cl2N2O4
• Molecular Weight: 485.37 g/mol
• Exact Mass: 484.10
• IUPAC Name: (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: COc1ccccc1CN(CCc1ccc(Cl)cc1Cl)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H22Cl2N2O4/c1-33-24-5-3-2-4-20(24)17-28(15-14-19-9-10-21(26)16-23(19)27)25(30)13-8-18-6-11-22(12-7-18)29(31)32/h2-13,16H,14-15,17H2,1H3/b13-8+
• InChIKey: HXEKRKYXFKBQMJ-MDWZMJQESA-N
• XLogP: 6.19
• TPSA: 72.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.37
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 42709104) is (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide is COc1ccccc1CN(CCc1ccc(Cl)cc1Cl)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is HXEKRKYXFKBQMJ-MDWZMJQESA-N. The full InChI is InChI=1S/C25H22Cl2N2O4/c1-33-24-5-3-2-4-20(24)17-28(15-14-19-9-10-21(26)16-23(19)27)25(30)13-8-18-6-11-22(12-7-18)29(31)32/h2-13,16H,14-15,17H2,1H3/b13-8+.

What are the key properties of (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?

(E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 485.37 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42709104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).