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

C24H16Cl3N3O3 — CID 126261010

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

(Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126261010) has the molecular formula C24H16Cl3N3O3 and a molecular weight of 500.77 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• PubChem CID: 126261010
• Molecular Formula: C24H16Cl3N3O3
• Molecular Weight: 500.77 g/mol
• Exact Mass: 499.03
• IUPAC Name: (Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C/c1ccc(OCC(=O)Nc2ccccc2Cl)c(Cl)c1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C24H16Cl3N3O3/c25-17-4-3-5-18(12-17)29-24(32)16(13-28)10-15-8-9-22(20(27)11-15)33-14-23(31)30-21-7-2-1-6-19(21)26/h1-12H,14H2,(H,29,32)(H,30,31)/b16-10-
• InChIKey: FZUQNUUCAIOLAV-YBEGLDIGSA-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 (Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 126261010) is (Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/c1ccc(OCC(=O)Nc2ccccc2Cl)c(Cl)c1)C(=O)Nc1cccc(Cl)c1.

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

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

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

(Z)-3-[3-chloro-4-[2-(2-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 (Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126261010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).