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

C24H14Br2ClF3N2O2 — CID 126050614

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

(E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126050614) has the molecular formula C24H14Br2ClF3N2O2 and a molecular weight of 614.64 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 126050614
• Molecular Formula: C24H14Br2ClF3N2O2
• Molecular Weight: 614.64 g/mol
• Exact Mass: 611.91
• IUPAC Name: (E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: N#C/C(=C\c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H14Br2ClF3N2O2/c25-19-9-14(10-20(26)22(19)34-13-15-4-1-2-7-21(15)27)8-16(12-31)23(33)32-18-6-3-5-17(11-18)24(28,29)30/h1-11H,13H2,(H,32,33)/b16-8+
• InChIKey: UAAGTOKWKWIUOM-LZYBPNLTSA-N
• XLogP: 8.01
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.64
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126050614) is (E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)C(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is UAAGTOKWKWIUOM-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H14Br2ClF3N2O2/c25-19-9-14(10-20(26)22(19)34-13-15-4-1-2-7-21(15)27)8-16(12-31)23(33)32-18-6-3-5-17(11-18)24(28,29)30/h1-11H,13H2,(H,32,33)/b16-8+.

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

(E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 614.64 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126050614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).