(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid

C20H19BrINO5 — CID 6209743

About (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid

(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6209743) has the molecular formula C20H19BrINO5 and a molecular weight of 560.18 g/mol. Its IUPAC name is (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
• PubChem CID: 6209743
• Molecular Formula: C20H19BrINO5
• Molecular Weight: 560.18 g/mol
• Exact Mass: 558.95
• IUPAC Name: (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid
• SMILES: CCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Br)c1OCc1cccc(I)c1
• InChI: InChI=1S/C20H19BrINO5/c1-3-27-18-10-14(9-17(20(25)26)23-12(2)24)8-16(21)19(18)28-11-13-5-4-6-15(22)7-13/h4-10H,3,11H2,1-2H3,(H,23,24)(H,25,26)/b17-9+
• InChIKey: UFSKMJZWJDWZTR-RQZCQDPDSA-N
• XLogP: 4.59
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.18
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid (CID 6209743) is (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid is CCOc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Br)c1OCc1cccc(I)c1.

What is the InChIKey of (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?

The InChIKey is UFSKMJZWJDWZTR-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H19BrINO5/c1-3-27-18-10-14(9-17(20(25)26)23-12(2)24)8-16(21)19(18)28-11-13-5-4-6-15(22)7-13/h4-10H,3,11H2,1-2H3,(H,23,24)(H,25,26)/b17-9+.

What are the key properties of (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid?

(E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 560.18 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-acetamido-3-[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6209743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).