(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C29H28IN3O4 — CID 126053155

About (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126053155) has the molecular formula C29H28IN3O4 and a molecular weight of 609.46 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• PubChem CID: 126053155
• Molecular Formula: C29H28IN3O4
• Molecular Weight: 609.46 g/mol
• Exact Mass: 609.11
• IUPAC Name: (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(I)c1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C29H28IN3O4/c1-5-36-26-15-21(13-22(16-31)29(35)33-25-11-7-9-19(3)20(25)4)14-24(30)28(26)37-17-27(34)32-23-10-6-8-18(2)12-23/h6-15H,5,17H2,1-4H3,(H,32,34)(H,33,35)/b22-13+
• InChIKey: LTDZADOJECWMBB-LPYMAVHISA-N
• XLogP: 6.18
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.46
LogP ≤ 5	6.18
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126053155) is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(I)c1OCC(=O)Nc1cccc(C)c1.

What is the InChIKey of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The InChIKey is LTDZADOJECWMBB-LPYMAVHISA-N. The full InChI is InChI=1S/C29H28IN3O4/c1-5-36-26-15-21(13-22(16-31)29(35)33-25-11-7-9-19(3)20(25)4)14-24(30)28(26)37-17-27(34)32-23-10-6-8-18(2)12-23/h6-15H,5,17H2,1-4H3,(H,32,34)(H,33,35)/b22-13+.

What are the key properties of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 609.46 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126053155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).