2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide

C26H19BrN4O4 — CID 135782573

About 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 135782573) has the molecular formula C26H19BrN4O4 and a molecular weight of 531.37 g/mol. Its IUPAC name is 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 135782573
• Molecular Formula: C26H19BrN4O4
• Molecular Weight: 531.37 g/mol
• Exact Mass: 530.06
• IUPAC Name: 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C(\C#N)c2nc3ccc(Br)cc3c(=O)[nH]2)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H19BrN4O4/c1-34-23-12-16(7-10-22(23)35-15-24(32)29-19-5-3-2-4-6-19)11-17(14-28)25-30-21-9-8-18(27)13-20(21)26(33)31-25/h2-13H,15H2,1H3,(H,29,32)(H,30,31,33)/b17-11+
• InChIKey: IVUJHWBMFUEYED-GZTJUZNOSA-N
• XLogP: 4.78
• TPSA: 117.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.37
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 135782573) is 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C(\C#N)c2nc3ccc(Br)cc3c(=O)[nH]2)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is IVUJHWBMFUEYED-GZTJUZNOSA-N. The full InChI is InChI=1S/C26H19BrN4O4/c1-34-23-12-16(7-10-22(23)35-15-24(32)29-19-5-3-2-4-6-19)11-17(14-28)25-30-21-9-8-18(27)13-20(21)26(33)31-25/h2-13H,15H2,1H3,(H,29,32)(H,30,31,33)/b17-11+.

What are the key properties of 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide?

2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 531.37 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 135782573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).