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

C35H32ClN3O6 — CID 126305249

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

4-[[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126305249) has the molecular formula C35H32ClN3O6 and a molecular weight of 626.11 g/mol. Its IUPAC name is 4-[[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126305249
• Molecular Formula: C35H32ClN3O6
• Molecular Weight: 626.11 g/mol
• Exact Mass: 625.20
• IUPAC Name: 4-[[2-chloro-6-methoxy-4-[[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=Cc2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C35H32ClN3O6/c1-20(2)26-17-27(21(3)14-30(26)43-4)33-38-29-9-7-6-8-25(29)34(40)39(33)37-18-23-15-28(36)32(31(16-23)44-5)45-19-22-10-12-24(13-11-22)35(41)42/h6-18,20H,19H2,1-5H3,(H,41,42)
• InChIKey: YLSMUJWNVRMQDX-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.11
LogP ≤ 5	7.33
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-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126305249) is 4-[[2-chloro-6-methoxy-4-[[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-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-chloro-6-methoxy-4-[[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=Cc2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1C(C)C.

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

The InChIKey is YLSMUJWNVRMQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O6/c1-20(2)26-17-27(21(3)14-30(26)43-4)33-38-29-9-7-6-8-25(29)34(40)39(33)37-18-23-15-28(36)32(31(16-23)44-5)45-19-22-10-12-24(13-11-22)35(41)42/h6-18,20H,19H2,1-5H3,(H,41,42).

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

4-[[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 626.11 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126305249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).