(2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid

C34H37N3O6 — CID 126294176

About (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid

(2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid (PubChem CID 126294176) has the molecular formula C34H37N3O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid
• PubChem CID: 126294176
• Molecular Formula: C34H37N3O6
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.27
• IUPAC Name: (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid
• SMILES: C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C34H37N3O6/c1-8-12-24-16-23(17-30(42-9-2)31(24)43-22(6)34(39)40)19-35-37-32(36-28-14-11-10-13-25(28)33(37)38)27-18-26(20(3)4)29(41-7)15-21(27)5/h8,10-11,13-20,22H,1,9,12H2,2-7H3,(H,39,40)/t22-/m0/s1
• InChIKey: BVLKPTCFTWUKNG-QFIPXVFZSA-N
• XLogP: 6.37
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid (CID 126294176) is (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid is C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

The InChIKey is BVLKPTCFTWUKNG-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H37N3O6/c1-8-12-24-16-23(17-30(42-9-2)31(24)43-22(6)34(39)40)19-35-37-32(36-28-14-11-10-13-25(28)33(37)38)27-18-26(20(3)4)29(41-7)15-21(27)5/h8,10-11,13-20,22H,1,9,12H2,2-7H3,(H,39,40)/t22-/m0/s1.

What are the key properties of (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

(2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid has a molecular weight of 583.69 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid is sourced from PubChem (CID 126294176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).