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

C27H20Br2F3N3O3 — CID 126255594

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

(E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126255594) has the molecular formula C27H20Br2F3N3O3 and a molecular weight of 651.28 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 126255594
• Molecular Formula: C27H20Br2F3N3O3
• Molecular Weight: 651.28 g/mol
• Exact Mass: 648.98
• IUPAC Name: (E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3cccc(C(F)(F)F)c3)cc2Br)cc1C
• InChI: InChI=1S/C27H20Br2F3N3O3/c1-15-6-7-21(8-16(15)2)34-24(36)14-38-25-22(28)10-17(11-23(25)29)9-18(13-33)26(37)35-20-5-3-4-19(12-20)27(30,31)32/h3-12H,14H2,1-2H3,(H,34,36)(H,35,37)/b18-9+
• InChIKey: IBYKMALAQINAIK-GIJQJNRQSA-N
• XLogP: 7.41
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.28
LogP ≤ 5	7.41
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-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126255594) is (E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc(NC(=O)COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3cccc(C(F)(F)F)c3)cc2Br)cc1C.

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

The InChIKey is IBYKMALAQINAIK-GIJQJNRQSA-N. The full InChI is InChI=1S/C27H20Br2F3N3O3/c1-15-6-7-21(8-16(15)2)34-24(36)14-38-25-22(28)10-17(11-23(25)29)9-18(13-33)26(37)35-20-5-3-4-19(12-20)27(30,31)32/h3-12H,14H2,1-2H3,(H,34,36)(H,35,37)/b18-9+.

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

(E)-2-cyano-3-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 651.28 g/mol, XLogP of 7.41, 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-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126255594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).