(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C28H25Cl2N3O5 — CID 126259373

About (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 126259373) has the molecular formula C28H25Cl2N3O5 and a molecular weight of 554.43 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 126259373
• Molecular Formula: C28H25Cl2N3O5
• Molecular Weight: 554.43 g/mol
• Exact Mass: 553.12
• IUPAC Name: (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1
• InChI: InChI=1S/C28H25Cl2N3O5/c1-4-37-22-9-7-20(8-10-22)33-28(35)19(15-31)11-18-12-24(30)27(25(13-18)36-3)38-16-26(34)32-21-6-5-17(2)23(29)14-21/h5-14H,4,16H2,1-3H3,(H,32,34)(H,33,35)/b19-11+
• InChIKey: FCSHBPFVOSKFMC-YBFXNURJSA-N
• XLogP: 6.27
• TPSA: 109.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.43
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 126259373) is (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OC)c2)cc1.

What is the InChIKey of (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The InChIKey is FCSHBPFVOSKFMC-YBFXNURJSA-N. The full InChI is InChI=1S/C28H25Cl2N3O5/c1-4-37-22-9-7-20(8-10-22)33-28(35)19(15-31)11-18-12-24(30)27(25(13-18)36-3)38-16-26(34)32-21-6-5-17(2)23(29)14-21/h5-14H,4,16H2,1-3H3,(H,32,34)(H,33,35)/b19-11+.

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

(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 554.43 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126259373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).