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

C32H32BrN3O5 — CID 126325767

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

3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126325767) has the molecular formula C32H32BrN3O5 and a molecular weight of 618.53 g/mol. Its IUPAC name is 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
• PubChem CID: 126325767
• Molecular Formula: C32H32BrN3O5
• Molecular Weight: 618.53 g/mol
• Exact Mass: 617.15
• IUPAC Name: 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
• SMILES: C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C32H32BrN3O5/c1-4-7-12-29-35-27-14-13-25(33)18-26(27)31(37)36(29)34-19-22-16-23(9-5-2)30(28(17-22)40-6-3)41-20-21-10-8-11-24(15-21)32(38)39/h5,8,10-11,13-19H,2,4,6-7,9,12,20H2,1,3H3,(H,38,39)
• InChIKey: JJEAAELNUOORDZ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	6.79
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-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126325767) is 3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-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-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

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

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

The InChIKey is JJEAAELNUOORDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN3O5/c1-4-7-12-29-35-27-14-13-25(33)18-26(27)31(37)36(29)34-19-22-16-23(9-5-2)30(28(17-22)40-6-3)41-20-21-10-8-11-24(15-21)32(38)39/h5,8,10-11,13-19H,2,4,6-7,9,12,20H2,1,3H3,(H,38,39).

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

3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 618.53 g/mol, XLogP of 6.79, 13 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-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126325767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).