(2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

C32H34BrN3O6 — CID 126295327

About (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

(2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126295327) has the molecular formula C32H34BrN3O6 and a molecular weight of 636.54 g/mol. Its IUPAC name is (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126295327
• Molecular Formula: C32H34BrN3O6
• Molecular Weight: 636.54 g/mol
• Exact Mass: 635.16
• IUPAC Name: (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O
• InChI: InChI=1S/C32H34BrN3O6/c1-7-40-27-13-19(5)24(15-23(27)18(3)4)30-35-26-12-10-9-11-22(26)31(37)36(30)34-17-21-14-28(41-8-2)29(16-25(21)33)42-20(6)32(38)39/h9-18,20H,7-8H2,1-6H3,(H,38,39)/t20-/m1/s1
• InChIKey: LEDREFZFAMAYSG-HXUWFJFHSA-N
• XLogP: 6.79
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.54
LogP ≤ 5	6.79
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 (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126295327) is (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The InChIKey is LEDREFZFAMAYSG-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H34BrN3O6/c1-7-40-27-13-19(5)24(15-23(27)18(3)4)30-35-26-12-10-9-11-22(26)31(37)36(30)34-17-21-14-28(41-8-2)29(16-25(21)33)42-20(6)32(38)39/h9-18,20H,7-8H2,1-6H3,(H,38,39)/t20-/m1/s1.

What are the key properties of (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

(2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 636.54 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126295327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).