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

C28H27N3O4 — CID 126257138

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

(E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 126257138) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 126257138
• Molecular Formula: C28H27N3O4
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.20
• IUPAC Name: (E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2ccccc2OCC(=O)Nc2cccc(C)c2C)cc1
• InChI: InChI=1S/C28H27N3O4/c1-4-34-24-14-12-23(13-15-24)30-28(33)22(17-29)16-21-9-5-6-11-26(21)35-18-27(32)31-25-10-7-8-19(2)20(25)3/h5-16H,4,18H2,1-3H3,(H,30,33)(H,31,32)/b22-16+
• InChIKey: OBIQKZNUZBAQPR-CJLVFECKSA-N
• XLogP: 5.27
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.27
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)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide (CID 126257138) is (E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2ccccc2OCC(=O)Nc2cccc(C)c2C)cc1.

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

The InChIKey is OBIQKZNUZBAQPR-CJLVFECKSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-4-34-24-14-12-23(13-15-24)30-28(33)22(17-29)16-21-9-5-6-11-26(21)35-18-27(32)31-25-10-7-8-19(2)20(25)3/h5-16H,4,18H2,1-3H3,(H,30,33)(H,31,32)/b22-16+.

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

(E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 469.54 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126257138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).