(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide

C23H16BrN3O5 — CID 6062135

About (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide

(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide (PubChem CID 6062135) has the molecular formula C23H16BrN3O5 and a molecular weight of 494.30 g/mol. Its IUPAC name is (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
• PubChem CID: 6062135
• Molecular Formula: C23H16BrN3O5
• Molecular Weight: 494.30 g/mol
• Exact Mass: 493.03
• IUPAC Name: (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
• SMILES: N#C/C(=C\c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1O
• InChI: InChI=1S/C23H16BrN3O5/c24-18-7-5-15(6-8-18)14-32-22-4-2-1-3-16(22)11-17(13-25)23(29)26-20-10-9-19(27(30)31)12-21(20)28/h1-12,28H,14H2,(H,26,29)/b17-11+
• InChIKey: MLZPZEFWWQTXJU-GZTJUZNOSA-N
• XLogP: 5.19
• TPSA: 125.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.30
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide (CID 6062135) is (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide is N#C/C(=C\c1ccccc1OCc1ccc(Br)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1O.

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

The InChIKey is MLZPZEFWWQTXJU-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H16BrN3O5/c24-18-7-5-15(6-8-18)14-32-22-4-2-1-3-16(22)11-17(13-25)23(29)26-20-10-9-19(27(30)31)12-21(20)28/h1-12,28H,14H2,(H,26,29)/b17-11+.

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

(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide has a molecular weight of 494.30 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6062135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).