(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C28H25ClIN3O4 — CID 126264131

About (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126264131) has the molecular formula C28H25ClIN3O4 and a molecular weight of 629.88 g/mol. Its IUPAC name is (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
• PubChem CID: 126264131
• Molecular Formula: C28H25ClIN3O4
• Molecular Weight: 629.88 g/mol
• Exact Mass: 629.06
• IUPAC Name: (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C28H25ClIN3O4/c1-16-6-5-7-24(18(16)3)33-28(35)20(14-31)10-19-11-23(30)27(25(12-19)36-4)37-15-26(34)32-21-9-8-17(2)22(29)13-21/h5-13H,15H2,1-4H3,(H,32,34)(H,33,35)/b20-10-
• InChIKey: VGBHJWYOFLFBNM-JMIUGGIZSA-N
• XLogP: 6.44
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.88
LogP ≤ 5	6.44
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 (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126264131) is (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-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-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is VGBHJWYOFLFBNM-JMIUGGIZSA-N. The full InChI is InChI=1S/C28H25ClIN3O4/c1-16-6-5-7-24(18(16)3)33-28(35)20(14-31)10-19-11-23(30)27(25(12-19)36-4)37-15-26(34)32-21-9-8-17(2)22(29)13-21/h5-13H,15H2,1-4H3,(H,32,34)(H,33,35)/b20-10-.

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

(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 629.88 g/mol, XLogP of 6.44, 8 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-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126264131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).