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

C27H23BrClN3O4 — CID 126262244

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

(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 126262244) has the molecular formula C27H23BrClN3O4 and a molecular weight of 568.86 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 126262244
• Molecular Formula: C27H23BrClN3O4
• Molecular Weight: 568.86 g/mol
• Exact Mass: 567.06
• IUPAC Name: (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)cc1
• InChI: InChI=1S/C27H23BrClN3O4/c1-3-35-22-9-7-20(8-10-22)32-27(34)19(15-30)12-18-5-11-25(23(28)13-18)36-16-26(33)31-21-6-4-17(2)24(29)14-21/h4-14H,3,16H2,1-2H3,(H,31,33)(H,32,34)/b19-12+
• InChIKey: JOEYISLRHHXNQA-XDHOZWIPSA-N
• XLogP: 6.37
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.86
LogP ≤ 5	6.37
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 (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 126262244) is (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Br)c2)cc1.

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

The InChIKey is JOEYISLRHHXNQA-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H23BrClN3O4/c1-3-35-22-9-7-20(8-10-22)32-27(34)19(15-30)12-18-5-11-25(23(28)13-18)36-16-26(33)31-21-6-4-17(2)24(29)14-21/h4-14H,3,16H2,1-2H3,(H,31,33)(H,32,34)/b19-12+.

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

(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 568.86 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126262244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).