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

C24H19BrClN3O4 — CID 126327590

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

4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 126327590) has the molecular formula C24H19BrClN3O4 and a molecular weight of 528.79 g/mol. Its IUPAC name is 4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid
• PubChem CID: 126327590
• Molecular Formula: C24H19BrClN3O4
• Molecular Weight: 528.79 g/mol
• Exact Mass: 527.02
• IUPAC Name: 4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
• InChI: InChI=1S/C24H19BrClN3O4/c1-3-13(2)22-28-20-8-5-15(25)11-18(20)23(30)29(22)27-12-16-6-9-21(33-16)14-4-7-17(24(31)32)19(26)10-14/h4-13H,3H2,1-2H3,(H,31,32)/t13-/m1/s1
• InChIKey: HPTTVDSVPCEUII-CYBMUJFWSA-N
• XLogP: 6.17
• TPSA: 97.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.79
LogP ≤ 5	6.17
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 4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid?

The IUPAC name of 4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid (CID 126327590) is 4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid.

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

The canonical SMILES for 4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1.

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

The InChIKey is HPTTVDSVPCEUII-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H19BrClN3O4/c1-3-13(2)22-28-20-8-5-15(25)11-18(20)23(30)29(22)27-12-16-6-9-21(33-16)14-4-7-17(24(31)32)19(26)10-14/h4-13H,3H2,1-2H3,(H,31,32)/t13-/m1/s1.

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

4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 528.79 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 126327590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).