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

C24H18Br2N2O2 — CID 124541092

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

(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (PubChem CID 124541092) has the molecular formula C24H18Br2N2O2 and a molecular weight of 526.23 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
• PubChem CID: 124541092
• Molecular Formula: C24H18Br2N2O2
• Molecular Weight: 526.23 g/mol
• Exact Mass: 523.97
• IUPAC Name: (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
• SMILES: Cc1ccccc1NC(=O)/C(C#N)=C/c1cc(Br)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H18Br2N2O2/c1-16-4-2-3-5-22(16)28-24(29)19(14-27)12-18-13-21(26)10-11-23(18)30-15-17-6-8-20(25)9-7-17/h2-13H,15H2,1H3,(H,28,29)/b19-12+
• InChIKey: JNDYXFCWUOGOCO-XDHOZWIPSA-N
• XLogP: 6.64
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.23
LogP ≤ 5	6.64
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-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (CID 124541092) is (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C/c1cc(Br)ccc1OCc1ccc(Br)cc1.

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

The InChIKey is JNDYXFCWUOGOCO-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H18Br2N2O2/c1-16-4-2-3-5-22(16)28-24(29)19(14-27)12-18-13-21(26)10-11-23(18)30-15-17-6-8-20(25)9-7-17/h2-13H,15H2,1H3,(H,28,29)/b19-12+.

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

(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 526.23 g/mol, XLogP of 6.64, 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-methylphenyl)prop-2-enamide is sourced from PubChem (CID 124541092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).