5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid

C24H19BrClN3O4 — CID 126318251

About 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid

5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 126318251) has the molecular formula C24H19BrClN3O4 and a molecular weight of 528.79 g/mol. Its IUPAC name is 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid
• PubChem CID: 126318251
• Molecular Formula: C24H19BrClN3O4
• Molecular Weight: 528.79 g/mol
• Exact Mass: 527.02
• IUPAC Name: 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
• InChI: InChI=1S/C24H19BrClN3O4/c1-2-3-4-22-28-20-9-6-15(25)12-18(20)23(30)29(22)27-13-16-7-10-21(33-16)14-5-8-19(26)17(11-14)24(31)32/h5-13H,2-4H2,1H3,(H,31,32)
• InChIKey: JKONTMKRTBEJEX-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 97.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.79
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid?

The IUPAC name of 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid (CID 126318251) is 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid?

The canonical SMILES for 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.

What is the InChIKey of 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid?

The InChIKey is JKONTMKRTBEJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O4/c1-2-3-4-22-28-20-9-6-15(25)12-18(20)23(30)29(22)27-13-16-7-10-21(33-16)14-5-8-19(26)17(11-14)24(31)32/h5-13H,2-4H2,1H3,(H,31,32).

What are the key properties of 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid?

5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 528.79 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 126318251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).