(2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid

C32H35N3O7 — CID 126312891

About (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid

(2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid (PubChem CID 126312891) has the molecular formula C32H35N3O7 and a molecular weight of 573.65 g/mol. Its IUPAC name is (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
• PubChem CID: 126312891
• Molecular Formula: C32H35N3O7
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.25
• IUPAC Name: (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(O[C@H](C)C(=O)O)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C32H35N3O7/c1-8-41-26-13-19(4)24(16-23(26)18(2)3)30-34-25-12-10-9-11-22(25)31(36)35(30)33-17-21-14-27(39-6)29(28(15-21)40-7)42-20(5)32(37)38/h9-18,20H,8H2,1-7H3,(H,37,38)/t20-/m1/s1
• InChIKey: QRZHMEOLWUQXFD-HXUWFJFHSA-N
• XLogP: 5.65
• TPSA: 121.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid (CID 126312891) is (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(O[C@H](C)C(=O)O)c(OC)c2)cc1C(C)C.

What is the InChIKey of (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

The InChIKey is QRZHMEOLWUQXFD-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H35N3O7/c1-8-41-26-13-19(4)24(16-23(26)18(2)3)30-34-25-12-10-9-11-22(25)31(36)35(30)33-17-21-14-27(39-6)29(28(15-21)40-7)42-20(5)32(37)38/h9-18,20H,8H2,1-7H3,(H,37,38)/t20-/m1/s1.

What are the key properties of (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

(2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid has a molecular weight of 573.65 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126312891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).