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

C26H20ClIN4O6 — CID 126257759

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

(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126257759) has the molecular formula C26H20ClIN4O6 and a molecular weight of 646.83 g/mol. Its IUPAC name is (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126257759
• Molecular Formula: C26H20ClIN4O6
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.01
• IUPAC Name: (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C26H20ClIN4O6/c1-15-6-7-19(12-21(15)27)30-24(33)14-38-25-22(28)9-16(10-23(25)37-2)8-17(13-29)26(34)31-18-4-3-5-20(11-18)32(35)36/h3-12H,14H2,1-2H3,(H,30,33)(H,31,34)/b17-8-
• InChIKey: PTZLNPWIHMAMIJ-IUXPMGMMSA-N
• XLogP: 5.73
• TPSA: 143.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126257759) is (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)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-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)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-(3-nitrophenyl)prop-2-enamide?

The InChIKey is PTZLNPWIHMAMIJ-IUXPMGMMSA-N. The full InChI is InChI=1S/C26H20ClIN4O6/c1-15-6-7-19(12-21(15)27)30-24(33)14-38-25-22(28)9-16(10-23(25)37-2)8-17(13-29)26(34)31-18-4-3-5-20(11-18)32(35)36/h3-12H,14H2,1-2H3,(H,30,33)(H,31,34)/b17-8-.

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

(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 646.83 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126257759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).