4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid

C32H28ClN3O5 — CID 126297507

About 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid (PubChem CID 126297507) has the molecular formula C32H28ClN3O5 and a molecular weight of 570.05 g/mol. Its IUPAC name is 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid
• PubChem CID: 126297507
• Molecular Formula: C32H28ClN3O5
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.17
• IUPAC Name: 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1C(C)C
• InChI: InChI=1S/C32H28ClN3O5/c1-5-40-29-14-19(4)24(16-23(29)18(2)3)30-35-27-9-7-6-8-22(27)31(37)36(30)34-17-21-11-13-28(41-21)25-15-20(32(38)39)10-12-26(25)33/h6-18H,5H2,1-4H3,(H,38,39)
• InChIKey: PNRXIXGLDWRKKW-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 106.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid (CID 126297507) is 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1C(C)C.

What is the InChIKey of 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid?

The InChIKey is PNRXIXGLDWRKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O5/c1-5-40-29-14-19(4)24(16-23(29)18(2)3)30-35-27-9-7-6-8-22(27)31(37)36(30)34-17-21-11-13-28(41-21)25-15-20(32(38)39)10-12-26(25)33/h6-18H,5H2,1-4H3,(H,38,39).

What are the key properties of 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid?

4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 570.05 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126297507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).