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

C23H15Br2FN2O2 — CID 124540867

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

(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 124540867) has the molecular formula C23H15Br2FN2O2 and a molecular weight of 530.19 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 124540867
• Molecular Formula: C23H15Br2FN2O2
• Molecular Weight: 530.19 g/mol
• Exact Mass: 527.95
• IUPAC Name: (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
• SMILES: N#C/C(=C\c1cc(Br)ccc1OCc1ccc(Br)cc1)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C23H15Br2FN2O2/c24-18-3-1-15(2-4-18)14-30-22-10-5-19(25)12-16(22)11-17(13-27)23(29)28-21-8-6-20(26)7-9-21/h1-12H,14H2,(H,28,29)/b17-11+
• InChIKey: YVMNPMMIYLGUNL-GZTJUZNOSA-N
• XLogP: 6.48
• 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	530.19
LogP ≤ 5	6.48
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-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 124540867) is (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C\c1cc(Br)ccc1OCc1ccc(Br)cc1)C(=O)Nc1ccc(F)cc1.

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

The InChIKey is YVMNPMMIYLGUNL-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H15Br2FN2O2/c24-18-3-1-15(2-4-18)14-30-22-10-5-19(25)12-16(22)11-17(13-27)23(29)28-21-8-6-20(26)7-9-21/h1-12H,14H2,(H,28,29)/b17-11+.

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

(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 530.19 g/mol, XLogP of 6.48, 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-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 124540867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).