(Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C25H19Cl2N3O3 — CID 126253285

About (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126253285) has the molecular formula C25H19Cl2N3O3 and a molecular weight of 480.35 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• PubChem CID: 126253285
• Molecular Formula: C25H19Cl2N3O3
• Molecular Weight: 480.35 g/mol
• Exact Mass: 479.08
• IUPAC Name: (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• SMILES: Cc1ccccc1NC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)cc1Cl
• InChI: InChI=1S/C25H19Cl2N3O3/c1-16-5-2-3-8-22(16)30-24(31)15-33-23-10-9-17(12-21(23)27)11-18(14-28)25(32)29-20-7-4-6-19(26)13-20/h2-13H,15H2,1H3,(H,29,32)(H,30,31)/b18-11-
• InChIKey: BFULBVNSYMMOIB-WQRHYEAKSA-N
• XLogP: 5.86
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.35
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 126253285) is (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is Cc1ccccc1NC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)cc1Cl.

What is the InChIKey of (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The InChIKey is BFULBVNSYMMOIB-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H19Cl2N3O3/c1-16-5-2-3-8-22(16)30-24(31)15-33-23-10-9-17(12-21(23)27)11-18(14-28)25(32)29-20-7-4-6-19(26)13-20/h2-13H,15H2,1H3,(H,29,32)(H,30,31)/b18-11-.

What are the key properties of (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

(Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 480.35 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126253285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).