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

C26H19ClF3N3O3 — CID 126046591

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

(E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126046591) has the molecular formula C26H19ClF3N3O3 and a molecular weight of 513.90 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 126046591
• Molecular Formula: C26H19ClF3N3O3
• Molecular Weight: 513.90 g/mol
• Exact Mass: 513.11
• IUPAC Name: (E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)c1
• InChI: InChI=1S/C26H19ClF3N3O3/c1-16-4-2-6-20(10-16)32-24(34)15-36-23-9-8-17(12-22(23)27)11-18(14-31)25(35)33-21-7-3-5-19(13-21)26(28,29)30/h2-13H,15H2,1H3,(H,32,34)(H,33,35)/b18-11+
• InChIKey: FSDATDBDHKTHDY-WOJGMQOQSA-N
• XLogP: 6.23
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.90
LogP ≤ 5	6.23
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-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126046591) is (E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)c1.

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

The InChIKey is FSDATDBDHKTHDY-WOJGMQOQSA-N. The full InChI is InChI=1S/C26H19ClF3N3O3/c1-16-4-2-6-20(10-16)32-24(34)15-36-23-9-8-17(12-22(23)27)11-18(14-31)25(35)33-21-7-3-5-19(13-21)26(28,29)30/h2-13H,15H2,1H3,(H,32,34)(H,33,35)/b18-11+.

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

(E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 513.90 g/mol, XLogP of 6.23, 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-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126046591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).