(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one

C22H14BrF2NO3S — CID 68545327

About (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one

(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 68545327) has the molecular formula C22H14BrF2NO3S and a molecular weight of 490.33 g/mol. Its IUPAC name is (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• PubChem CID: 68545327
• Molecular Formula: C22H14BrF2NO3S
• Molecular Weight: 490.33 g/mol
• Exact Mass: 488.98
• IUPAC Name: (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• SMILES: O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C22H14BrF2NO3S/c23-17-6-1-14(2-7-17)13-30-21(22(27)16-4-8-18(24)9-5-16)12-15-3-10-19(25)20(11-15)26(28)29/h1-12H,13H2/b21-12+
• InChIKey: ZMUOUGPYASGXPX-CIAFOILYSA-N
• XLogP: 6.79
• TPSA: 60.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.33
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one?

The IUPAC name of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one (CID 68545327) is (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc(F)cc1.

What is the InChIKey of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one?

The InChIKey is ZMUOUGPYASGXPX-CIAFOILYSA-N. The full InChI is InChI=1S/C22H14BrF2NO3S/c23-17-6-1-14(2-7-17)13-30-21(22(27)16-4-8-18(24)9-5-16)12-15-3-10-19(25)20(11-15)26(28)29/h1-12H,13H2/b21-12+.

What are the key properties of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one?

(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 490.33 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 68545327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).