3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid

C20H19Br2NO4 — CID 69014678

About 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 69014678) has the molecular formula C20H19Br2NO4 and a molecular weight of 497.18 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 69014678
• Molecular Formula: C20H19Br2NO4
• Molecular Weight: 497.18 g/mol
• Exact Mass: 494.97
• IUPAC Name: 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
• SMILES: C/C=C/C(=O)Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
• InChI: InChI=1S/C20H19Br2NO4/c1-2-4-18(24)23-15-6-3-5-14(9-15)12-27-20-16(21)10-13(11-17(20)22)7-8-19(25)26/h2-6,9-11H,7-8,12H2,1H3,(H,23,24)(H,25,26)/b4-2+
• InChIKey: ZCCFZCMIZBYIEM-DUXPYHPUSA-N
• XLogP: 5.32
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.18
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid (CID 69014678) is 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid is C/C=C/C(=O)Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.

What is the InChIKey of 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is ZCCFZCMIZBYIEM-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H19Br2NO4/c1-2-4-18(24)23-15-6-3-5-14(9-15)12-27-20-16(21)10-13(11-17(20)22)7-8-19(25)26/h2-6,9-11H,7-8,12H2,1H3,(H,23,24)(H,25,26)/b4-2+.

What are the key properties of 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid?

3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 497.18 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69014678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).