2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide

C31H30BrClN4O4 — CID 126308164

About 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126308164) has the molecular formula C31H30BrClN4O4 and a molecular weight of 637.96 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126308164
• Molecular Formula: C31H30BrClN4O4
• Molecular Weight: 637.96 g/mol
• Exact Mass: 636.11
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C31H30BrClN4O4/c1-5-7-21-14-20(17-34-37-30(19(3)4)36-26-13-8-22(32)16-25(26)31(37)39)15-27(40-6-2)29(21)41-18-28(38)35-24-11-9-23(33)10-12-24/h5,8-17,19H,1,6-7,18H2,2-4H3,(H,35,38)
• InChIKey: CNYOVGFXZSDWHM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.96
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide (CID 126308164) is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide is C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is CNYOVGFXZSDWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrClN4O4/c1-5-7-21-14-20(17-34-37-30(19(3)4)36-26-13-8-22(32)16-25(26)31(37)39)15-27(40-6-2)29(21)41-18-28(38)35-24-11-9-23(33)10-12-24/h5,8-17,19H,1,6-7,18H2,2-4H3,(H,35,38).

What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide?

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 637.96 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126308164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).