(E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

C18H14Br2N2O6 — CID 6388664

About (E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

(E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6388664) has the molecular formula C18H14Br2N2O6 and a molecular weight of 514.13 g/mol. Its IUPAC name is (E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
• PubChem CID: 6388664
• Molecular Formula: C18H14Br2N2O6
• Molecular Weight: 514.13 g/mol
• Exact Mass: 511.92
• IUPAC Name: (E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
• SMILES: CC(=O)N/C(=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1)C(=O)O
• InChI: InChI=1S/C18H14Br2N2O6/c1-10(23)21-16(18(24)25)8-12-6-14(19)17(15(20)7-12)28-9-11-2-4-13(5-3-11)22(26)27/h2-8H,9H2,1H3,(H,21,23)(H,24,25)/b16-8+
• InChIKey: VLPGILJYVLDGQH-LZYBPNLTSA-N
• XLogP: 4.26
• TPSA: 118.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.13
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (CID 6388664) is (E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is CC(=O)N/C(=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1)C(=O)O.

What is the InChIKey of (E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

The InChIKey is VLPGILJYVLDGQH-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H14Br2N2O6/c1-10(23)21-16(18(24)25)8-12-6-14(19)17(15(20)7-12)28-9-11-2-4-13(5-3-11)22(26)27/h2-8H,9H2,1H3,(H,21,23)(H,24,25)/b16-8+.

What are the key properties of (E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

(E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 514.13 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6388664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).