4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

C35H33N3O6 — CID 126308657

About 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126308657) has the molecular formula C35H33N3O6 and a molecular weight of 591.66 g/mol. Its IUPAC name is 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126308657
• Molecular Formula: C35H33N3O6
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.24
• IUPAC Name: 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1C(C)C
• InChI: InChI=1S/C35H33N3O6/c1-21(2)27-18-28(22(3)17-31(27)43-5)33-37-29-11-7-6-10-26(29)34(39)38(33)36-19-25-9-8-12-30(42-4)32(25)44-20-23-13-15-24(16-14-23)35(40)41/h6-19,21H,20H2,1-5H3,(H,40,41)
• InChIKey: FCAGXDVOIUDICL-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126308657) is 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1C(C)C.

What is the InChIKey of 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The InChIKey is FCAGXDVOIUDICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O6/c1-21(2)27-18-28(22(3)17-31(27)43-5)33-37-29-11-7-6-10-26(29)34(39)38(33)36-19-25-9-8-12-30(42-4)32(25)44-20-23-13-15-24(16-14-23)35(40)41/h6-19,21H,20H2,1-5H3,(H,40,41).

What are the key properties of 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 591.66 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126308657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).