(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

C26H20Br2FN3O3 — CID 126254033

About (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126254033) has the molecular formula C26H20Br2FN3O3 and a molecular weight of 601.27 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 126254033
• Molecular Formula: C26H20Br2FN3O3
• Molecular Weight: 601.27 g/mol
• Exact Mass: 598.99
• IUPAC Name: (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
• SMILES: Cc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c1
• InChI: InChI=1S/C26H20Br2FN3O3/c1-15-3-4-16(2)23(9-15)32-24(33)14-35-25-17(11-19(27)12-22(25)28)10-18(13-30)26(34)31-21-7-5-20(29)6-8-21/h3-12H,14H2,1-2H3,(H,31,34)(H,32,33)/b18-10+
• InChIKey: DATKGWSOWVGVER-VCHYOVAHSA-N
• XLogP: 6.53
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.27
LogP ≤ 5	6.53
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)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 126254033) is (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is Cc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c1.

What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?

The InChIKey is DATKGWSOWVGVER-VCHYOVAHSA-N. The full InChI is InChI=1S/C26H20Br2FN3O3/c1-15-3-4-16(2)23(9-15)32-24(33)14-35-25-17(11-19(27)12-22(25)28)10-18(13-30)26(34)31-21-7-5-20(29)6-8-21/h3-12H,14H2,1-2H3,(H,31,34)(H,32,33)/b18-10+.

What are the key properties of (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?

(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 601.27 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126254033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).