(E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

C26H22BrN3O4 — CID 126385597

About (E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

(E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 126385597) has the molecular formula C26H22BrN3O4 and a molecular weight of 520.38 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• PubChem CID: 126385597
• Molecular Formula: C26H22BrN3O4
• Molecular Weight: 520.38 g/mol
• Exact Mass: 519.08
• IUPAC Name: (E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1
• InChI: InChI=1S/C26H22BrN3O4/c1-17-4-3-5-22(12-17)30-26(32)19(15-28)13-18-14-20(27)6-11-24(18)34-16-25(31)29-21-7-9-23(33-2)10-8-21/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b19-13+
• InChIKey: QUGABPYHBQAZTQ-CPNJWEJPSA-N
• XLogP: 5.33
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	5.33
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-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 126385597) is (E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is COc1ccc(NC(=O)COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1.

What is the InChIKey of (E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The InChIKey is QUGABPYHBQAZTQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H22BrN3O4/c1-17-4-3-5-22(12-17)30-26(32)19(15-28)13-18-14-20(27)6-11-24(18)34-16-25(31)29-21-7-9-23(33-2)10-8-21/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b19-13+.

What are the key properties of (E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

(E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 520.38 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126385597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).