(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C29H28ClN3O4 — CID 126261809

About (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126261809) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
• PubChem CID: 126261809
• Molecular Formula: C29H28ClN3O4
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.18
• IUPAC Name: (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C29H28ClN3O4/c1-5-36-27-14-21(13-22(16-31)29(35)33-25-8-6-7-18(2)20(25)4)10-12-26(27)37-17-28(34)32-23-11-9-19(3)24(30)15-23/h6-15H,5,17H2,1-4H3,(H,32,34)(H,33,35)/b22-13-
• InChIKey: MMKLXQQPCJCLJS-XKZIYDEJSA-N
• XLogP: 6.23
• 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	518.01
LogP ≤ 5	6.23
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 (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126261809) is (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is MMKLXQQPCJCLJS-XKZIYDEJSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-5-36-27-14-21(13-22(16-31)29(35)33-25-8-6-7-18(2)20(25)4)10-12-26(27)37-17-28(34)32-23-11-9-19(3)24(30)15-23/h6-15H,5,17H2,1-4H3,(H,32,34)(H,33,35)/b22-13-.

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

(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 518.01 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126261809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).