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

C30H31N3O4 — CID 126268978

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

(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 126268978) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
• PubChem CID: 126268978
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C30H31N3O4/c1-6-36-28-16-23(15-24(17-31)30(35)33-26-11-7-19(2)13-22(26)5)9-12-27(28)37-18-29(34)32-25-10-8-20(3)21(4)14-25/h7-16H,6,18H2,1-5H3,(H,32,34)(H,33,35)/b24-15+
• InChIKey: HNTOXWARWKHOGN-BUVRLJJBSA-N
• XLogP: 5.88
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.88
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-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide (CID 126268978) is (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)Nc1ccc(C)c(C)c1.

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

The InChIKey is HNTOXWARWKHOGN-BUVRLJJBSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-6-36-28-16-23(15-24(17-31)30(35)33-26-11-7-19(2)13-22(26)5)9-12-27(28)37-18-29(34)32-25-10-8-20(3)21(4)14-25/h7-16H,6,18H2,1-5H3,(H,32,34)(H,33,35)/b24-15+.

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

(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 497.60 g/mol, XLogP of 5.88, 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-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126268978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).