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

C34H29Br2N3O5 — CID 126289709

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

4-[[2,6-dibromo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126289709) has the molecular formula C34H29Br2N3O5 and a molecular weight of 719.43 g/mol. Its IUPAC name is 4-[[2,6-dibromo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2,6-dibromo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126289709
• Molecular Formula: C34H29Br2N3O5
• Molecular Weight: 719.43 g/mol
• Exact Mass: 717.05
• IUPAC Name: 4-[[2,6-dibromo-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(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1C(C)C
• InChI: InChI=1S/C34H29Br2N3O5/c1-19(2)25-16-26(20(3)13-30(25)43-4)32-38-29-8-6-5-7-24(29)33(40)39(32)37-17-22-14-27(35)31(28(36)15-22)44-18-21-9-11-23(12-10-21)34(41)42/h5-17,19H,18H2,1-4H3,(H,41,42)
• InChIKey: QXLJESIEIRZOLW-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.43
LogP ≤ 5	8.19
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-[[2,6-dibromo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2,6-dibromo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126289709) is 4-[[2,6-dibromo-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-[[2,6-dibromo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2,6-dibromo-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(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1C(C)C.

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

The InChIKey is QXLJESIEIRZOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Br2N3O5/c1-19(2)25-16-26(20(3)13-30(25)43-4)32-38-29-8-6-5-7-24(29)33(40)39(32)37-17-22-14-27(35)31(28(36)15-22)44-18-21-9-11-23(12-10-21)34(41)42/h5-17,19H,18H2,1-4H3,(H,41,42).

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

4-[[2,6-dibromo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 719.43 g/mol, XLogP of 8.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-dibromo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126289709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).