(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C25H18Cl2FN3O3 — CID 126266111

About (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126266111) has the molecular formula C25H18Cl2FN3O3 and a molecular weight of 498.34 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 126266111
• Molecular Formula: C25H18Cl2FN3O3
• Molecular Weight: 498.34 g/mol
• Exact Mass: 497.07
• IUPAC Name: (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc2Cl)cc1Cl
• InChI: InChI=1S/C25H18Cl2FN3O3/c1-15-2-6-20(12-21(15)26)30-24(32)14-34-23-9-3-16(11-22(23)27)10-17(13-29)25(33)31-19-7-4-18(28)5-8-19/h2-12H,14H2,1H3,(H,30,32)(H,31,33)/b17-10+
• InChIKey: IBQRDUPJALPPEI-LICLKQGHSA-N
• XLogP: 6.00
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.34
LogP ≤ 5	6.00
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-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 126266111) is (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is Cc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc2Cl)cc1Cl.

What is the InChIKey of (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?

The InChIKey is IBQRDUPJALPPEI-LICLKQGHSA-N. The full InChI is InChI=1S/C25H18Cl2FN3O3/c1-15-2-6-20(12-21(15)26)30-24(32)14-34-23-9-3-16(11-22(23)27)10-17(13-29)25(33)31-19-7-4-18(28)5-8-19/h2-12H,14H2,1H3,(H,30,32)(H,31,33)/b17-10+.

What are the key properties of (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?

(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 498.34 g/mol, XLogP of 6.00, 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-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126266111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).