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

C27H24BrN3O4 — CID 126267586

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

(E)-3-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 126267586) has the molecular formula C27H24BrN3O4 and a molecular weight of 534.41 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 126267586
• Molecular Formula: C27H24BrN3O4
• Molecular Weight: 534.41 g/mol
• Exact Mass: 533.10
• IUPAC Name: (E)-3-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccccc3C)c(Br)c2)cc1
• InChI: InChI=1S/C27H24BrN3O4/c1-3-34-22-11-9-21(10-12-22)30-27(33)20(16-29)14-19-8-13-25(23(28)15-19)35-17-26(32)31-24-7-5-4-6-18(24)2/h4-15H,3,17H2,1-2H3,(H,30,33)(H,31,32)/b20-14+
• InChIKey: BWGQBMBDAPYOOK-XSFVSMFZSA-N
• XLogP: 5.72
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.41
LogP ≤ 5	5.72
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-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 126267586) is (E)-3-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccccc3C)c(Br)c2)cc1.

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

The InChIKey is BWGQBMBDAPYOOK-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H24BrN3O4/c1-3-34-22-11-9-21(10-12-22)30-27(33)20(16-29)14-19-8-13-25(23(28)15-19)35-17-26(32)31-24-7-5-4-6-18(24)2/h4-15H,3,17H2,1-2H3,(H,30,33)(H,31,32)/b20-14+.

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

(E)-3-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 534.41 g/mol, XLogP of 5.72, 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-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126267586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).