(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C25H19Cl2N3O4 — CID 27129786

About (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 27129786) has the molecular formula C25H19Cl2N3O4 and a molecular weight of 496.35 g/mol. Its IUPAC name is (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• PubChem CID: 27129786
• Molecular Formula: C25H19Cl2N3O4
• Molecular Weight: 496.35 g/mol
• Exact Mass: 495.08
• IUPAC Name: (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C25H19Cl2N3O4/c1-33-23-12-16(11-17(14-28)25(32)29-19-6-4-5-18(26)13-19)9-10-22(23)34-15-24(31)30-21-8-3-2-7-20(21)27/h2-13H,15H2,1H3,(H,29,32)(H,30,31)/b17-11+
• InChIKey: PTSRDLZGFANGAH-GZTJUZNOSA-N
• XLogP: 5.57
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.35
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The IUPAC name of (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 27129786) is (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The InChIKey is PTSRDLZGFANGAH-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4/c1-33-23-12-16(11-17(14-28)25(32)29-19-6-4-5-18(26)13-19)9-10-22(23)34-15-24(31)30-21-8-3-2-7-20(21)27/h2-13H,15H2,1H3,(H,29,32)(H,30,31)/b17-11+.

What are the key properties of (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 496.35 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 27129786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).