(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C27H23Br2N3O3 — CID 126255077

About (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126255077) has the molecular formula C27H23Br2N3O3 and a molecular weight of 597.31 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• PubChem CID: 126255077
• Molecular Formula: C27H23Br2N3O3
• Molecular Weight: 597.31 g/mol
• Exact Mass: 595.01
• IUPAC Name: (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• SMILES: Cc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)NCc2ccccc2)c1
• InChI: InChI=1S/C27H23Br2N3O3/c1-17-8-9-18(2)24(10-17)32-25(33)16-35-26-20(12-22(28)13-23(26)29)11-21(14-30)27(34)31-15-19-6-4-3-5-7-19/h3-13H,15-16H2,1-2H3,(H,31,34)(H,32,33)/b21-11+
• InChIKey: FWJGCFKLRFRUTI-SRZZPIQSSA-N
• XLogP: 6.07
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.31
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126255077) is (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)NCc2ccccc2)c1.

What is the InChIKey of (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The InChIKey is FWJGCFKLRFRUTI-SRZZPIQSSA-N. The full InChI is InChI=1S/C27H23Br2N3O3/c1-17-8-9-18(2)24(10-17)32-25(33)16-35-26-20(12-22(28)13-23(26)29)11-21(14-30)27(34)31-15-19-6-4-3-5-7-19/h3-13H,15-16H2,1-2H3,(H,31,34)(H,32,33)/b21-11+.

What are the key properties of (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 597.31 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126255077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).