3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

C26H19ClF3N3O4 — CID 4710808

About 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (PubChem CID 4710808) has the molecular formula C26H19ClF3N3O4 and a molecular weight of 529.90 g/mol. Its IUPAC name is 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
• PubChem CID: 4710808
• Molecular Formula: C26H19ClF3N3O4
• Molecular Weight: 529.90 g/mol
• Exact Mass: 529.10
• IUPAC Name: 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
• SMILES: COc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H19ClF3N3O4/c1-36-23-12-16(7-10-22(23)37-15-24(34)32-18-5-3-2-4-6-18)11-17(14-31)25(35)33-19-8-9-21(27)20(13-19)26(28,29)30/h2-13H,15H2,1H3,(H,32,34)(H,33,35)
• InChIKey: RMQCCCOSLZTYHQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.90
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?

The IUPAC name of 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (CID 4710808) is 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.

What is the SMILES notation for 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?

The canonical SMILES for 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?

The InChIKey is RMQCCCOSLZTYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N3O4/c1-36-23-12-16(7-10-22(23)37-15-24(34)32-18-5-3-2-4-6-18)11-17(14-31)25(35)33-19-8-9-21(27)20(13-19)26(28,29)30/h2-13H,15H2,1H3,(H,32,34)(H,33,35).

What are the key properties of 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?

3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 529.90 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 4710808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).