(E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C27H21ClF3N3O3 — CID 126274532

About (E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126274532) has the molecular formula C27H21ClF3N3O3 and a molecular weight of 527.93 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 126274532
• Molecular Formula: C27H21ClF3N3O3
• Molecular Weight: 527.93 g/mol
• Exact Mass: 527.12
• IUPAC Name: (E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(C)c(NC(=O)COc2ccc(Cl)cc2/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H21ClF3N3O3/c1-16-6-7-17(2)23(10-16)34-25(35)15-37-24-9-8-21(28)12-18(24)11-19(14-32)26(36)33-22-5-3-4-20(13-22)27(29,30)31/h3-13H,15H2,1-2H3,(H,33,36)(H,34,35)/b19-11+
• InChIKey: SMBYRNPKTOJNRD-YBFXNURJSA-N
• XLogP: 6.54
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.93
LogP ≤ 5	6.54
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-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126274532) is (E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc(C)c(NC(=O)COc2ccc(Cl)cc2/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of (E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is SMBYRNPKTOJNRD-YBFXNURJSA-N. The full InChI is InChI=1S/C27H21ClF3N3O3/c1-16-6-7-17(2)23(10-16)34-25(35)15-37-24-9-8-21(28)12-18(24)11-19(14-32)26(36)33-22-5-3-4-20(13-22)27(29,30)31/h3-13H,15H2,1-2H3,(H,33,36)(H,34,35)/b19-11+.

What are the key properties of (E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 527.93 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126274532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).