(E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C28H26ClN3O4 — CID 126268213

About (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

(E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 126268213) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 126268213
• Molecular Formula: C28H26ClN3O4
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.16
• IUPAC Name: (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(C)cc2C)cc1
• InChI: InChI=1S/C28H26ClN3O4/c1-4-35-24-9-7-23(8-10-24)31-28(34)21(16-30)14-20-15-22(29)6-12-26(20)36-17-27(33)32-25-11-5-18(2)13-19(25)3/h5-15H,4,17H2,1-3H3,(H,31,34)(H,32,33)/b21-14+
• InChIKey: CFIZKQDUNLTAES-KGENOOAVSA-N
• XLogP: 5.92
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	5.92
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 (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 126268213) is (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(C)cc2C)cc1.

What is the InChIKey of (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The InChIKey is CFIZKQDUNLTAES-KGENOOAVSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c1-4-35-24-9-7-23(8-10-24)31-28(34)21(16-30)14-20-15-22(29)6-12-26(20)36-17-27(33)32-25-11-5-18(2)13-19(25)3/h5-15H,4,17H2,1-3H3,(H,31,34)(H,32,33)/b21-14+.

What are the key properties of (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

(E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 503.99 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126268213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).