(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

C27H18BrN3O4 — CID 6079180

About (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 6079180) has the molecular formula C27H18BrN3O4 and a molecular weight of 528.36 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
• PubChem CID: 6079180
• Molecular Formula: C27H18BrN3O4
• Molecular Weight: 528.36 g/mol
• Exact Mass: 527.05
• IUPAC Name: (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
• SMILES: N#C/C(=C\c1ccc(OCc2cccc3ccccc23)c(Br)c1)C(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H18BrN3O4/c28-23-15-18(14-21(16-29)27(32)30-24-10-3-4-11-25(24)31(33)34)12-13-26(23)35-17-20-8-5-7-19-6-1-2-9-22(19)20/h1-15H,17H2,(H,30,32)/b21-14+
• InChIKey: OGZZHNCJUCMROM-KGENOOAVSA-N
• XLogP: 6.64
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.36
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (CID 6079180) is (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is N#C/C(=C\c1ccc(OCc2cccc3ccccc23)c(Br)c1)C(=O)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?

The InChIKey is OGZZHNCJUCMROM-KGENOOAVSA-N. The full InChI is InChI=1S/C27H18BrN3O4/c28-23-15-18(14-21(16-29)27(32)30-24-10-3-4-11-25(24)31(33)34)12-13-26(23)35-17-20-8-5-7-19-6-1-2-9-22(19)20/h1-15H,17H2,(H,30,32)/b21-14+.

What are the key properties of (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?

(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 528.36 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6079180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).