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

C26H22BrN3O5 — CID 126382850

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

(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 126382850) has the molecular formula C26H22BrN3O5 and a molecular weight of 536.38 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
• PubChem CID: 126382850
• Molecular Formula: C26H22BrN3O5
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.07
• IUPAC Name: (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
• SMILES: COc1ccc(NC(=O)COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3ccccc3)cc2OC)cc1
• InChI: InChI=1S/C26H22BrN3O5/c1-33-21-10-8-20(9-11-21)29-24(31)16-35-25-22(27)13-17(14-23(25)34-2)12-18(15-28)26(32)30-19-6-4-3-5-7-19/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b18-12+
• InChIKey: OFFHFMRHTYJXGM-LDADJPATSA-N
• XLogP: 5.03
• TPSA: 109.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	5.03
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-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (CID 126382850) is (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.

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

The canonical SMILES for (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is COc1ccc(NC(=O)COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3ccccc3)cc2OC)cc1.

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

The InChIKey is OFFHFMRHTYJXGM-LDADJPATSA-N. The full InChI is InChI=1S/C26H22BrN3O5/c1-33-21-10-8-20(9-11-21)29-24(31)16-35-25-22(27)13-17(14-23(25)34-2)12-18(15-28)26(32)30-19-6-4-3-5-7-19/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b18-12+.

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

(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 536.38 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 126382850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).