3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide

C27H18BrN3O4 — CID 5034130

About 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide

3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 5034130) has the molecular formula C27H18BrN3O4 and a molecular weight of 528.36 g/mol. Its IUPAC name is 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 5034130
• Molecular Formula: C27H18BrN3O4
• Molecular Weight: 528.36 g/mol
• Exact Mass: 527.05
• IUPAC Name: 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
• SMILES: N#CC(=Cc1cc(Br)ccc1OCc1cccc2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H18BrN3O4/c28-22-8-13-26(35-17-19-6-3-5-18-4-1-2-7-25(18)19)20(15-22)14-21(16-29)27(32)30-23-9-11-24(12-10-23)31(33)34/h1-15H,17H2,(H,30,32)
• InChIKey: CIZUOXUFVNWKMT-UHFFFAOYSA-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 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide (CID 5034130) is 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is N#CC(=Cc1cc(Br)ccc1OCc1cccc2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?

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

What are the key properties of 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?

3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-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 3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 5034130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).