3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

C31H30BrN3O5 — CID 126342647

About 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126342647) has the molecular formula C31H30BrN3O5 and a molecular weight of 604.50 g/mol. Its IUPAC name is 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
• PubChem CID: 126342647
• Molecular Formula: C31H30BrN3O5
• Molecular Weight: 604.50 g/mol
• Exact Mass: 603.14
• IUPAC Name: 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
• SMILES: C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C31H30BrN3O5/c1-4-6-11-28-34-26-13-12-24(32)17-25(26)30(36)35(28)33-18-21-15-22(8-5-2)29(27(16-21)39-3)40-19-20-9-7-10-23(14-20)31(37)38/h5,7,9-10,12-18H,2,4,6,8,11,19H2,1,3H3,(H,37,38)
• InChIKey: SZUBURLDDJWEPA-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.50
LogP ≤ 5	6.40
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 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126342647) is 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The InChIKey is SZUBURLDDJWEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN3O5/c1-4-6-11-28-34-26-13-12-24(32)17-25(26)30(36)35(28)33-18-21-15-22(8-5-2)29(27(16-21)39-3)40-19-20-9-7-10-23(14-20)31(37)38/h5,7,9-10,12-18H,2,4,6,8,11,19H2,1,3H3,(H,37,38).

What are the key properties of 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 604.50 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126342647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).