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

C30H30BrN3O6 — CID 126295086

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

(2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126295086) has the molecular formula C30H30BrN3O6 and a molecular weight of 608.49 g/mol. Its IUPAC name is (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126295086
• Molecular Formula: C30H30BrN3O6
• Molecular Weight: 608.49 g/mol
• Exact Mass: 607.13
• IUPAC Name: (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• SMILES: COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O
• InChI: InChI=1S/C30H30BrN3O6/c1-16(2)21-13-22(17(3)11-25(21)38-5)28-33-24-10-8-7-9-20(24)29(35)34(28)32-15-19-12-26(39-6)27(14-23(19)31)40-18(4)30(36)37/h7-16,18H,1-6H3,(H,36,37)/t18-/m1/s1
• InChIKey: CVWFWWIZGRVAFZ-GOSISDBHSA-N
• XLogP: 6.01
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.49
LogP ≤ 5	6.01
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-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126295086) is (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-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-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O.

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

The InChIKey is CVWFWWIZGRVAFZ-GOSISDBHSA-N. The full InChI is InChI=1S/C30H30BrN3O6/c1-16(2)21-13-22(17(3)11-25(21)38-5)28-33-24-10-8-7-9-20(24)29(35)34(28)32-15-19-12-26(39-6)27(14-23(19)31)40-18(4)30(36)37/h7-16,18H,1-6H3,(H,36,37)/t18-/m1/s1.

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

(2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 608.49 g/mol, XLogP of 6.01, 9 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-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126295086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).