(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C25H20Br2N2O2 — CID 124541091

About (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 124541091) has the molecular formula C25H20Br2N2O2 and a molecular weight of 540.26 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
• PubChem CID: 124541091
• Molecular Formula: C25H20Br2N2O2
• Molecular Weight: 540.26 g/mol
• Exact Mass: 537.99
• IUPAC Name: (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
• SMILES: Cc1cccc(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)c1C
• InChI: InChI=1S/C25H20Br2N2O2/c1-16-4-3-5-23(17(16)2)29-25(30)20(14-28)12-19-13-22(27)10-11-24(19)31-15-18-6-8-21(26)9-7-18/h3-13H,15H2,1-2H3,(H,29,30)/b20-12+
• InChIKey: LNERMKPINOXQHX-UDWIEESQSA-N
• XLogP: 6.95
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.26
LogP ≤ 5	6.95
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)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 124541091) is (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)c1C.

What is the InChIKey of (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?

The InChIKey is LNERMKPINOXQHX-UDWIEESQSA-N. The full InChI is InChI=1S/C25H20Br2N2O2/c1-16-4-3-5-23(17(16)2)29-25(30)20(14-28)12-19-13-22(27)10-11-24(19)31-15-18-6-8-21(26)9-7-18/h3-13H,15H2,1-2H3,(H,29,30)/b20-12+.

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

(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 540.26 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 124541091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).