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

C24H16Cl3N3O3 — CID 126232852

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

(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126232852) has the molecular formula C24H16Cl3N3O3 and a molecular weight of 500.77 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• PubChem CID: 126232852
• Molecular Formula: C24H16Cl3N3O3
• Molecular Weight: 500.77 g/mol
• Exact Mass: 499.03
• IUPAC Name: (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C\c1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(Cl)c1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C24H16Cl3N3O3/c25-17-5-7-19(8-6-17)29-23(31)14-33-22-9-4-15(11-21(22)27)10-16(13-28)24(32)30-20-3-1-2-18(26)12-20/h1-12H,14H2,(H,29,31)(H,30,32)/b16-10+
• InChIKey: QLHXHFMXEBCIKP-MHWRWJLKSA-N
• XLogP: 6.21
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.77
LogP ≤ 5	6.21
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 (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 126232852) is (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

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

The canonical SMILES for (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(Cl)c1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is QLHXHFMXEBCIKP-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H16Cl3N3O3/c25-17-5-7-19(8-6-17)29-23(31)14-33-22-9-4-15(11-21(22)27)10-16(13-28)24(32)30-20-3-1-2-18(26)12-20/h1-12H,14H2,(H,29,31)(H,30,32)/b16-10+.

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

(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 500.77 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126232852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).