(2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid

C31H27N3O7 — CID 126294157

About (2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid

(2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid (PubChem CID 126294157) has the molecular formula C31H27N3O7 and a molecular weight of 553.57 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid
• PubChem CID: 126294157
• Molecular Formula: C31H27N3O7
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.18
• IUPAC Name: (2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C31H27N3O7/c1-5-9-20-14-19(15-26(39-4)28(20)40-18(2)31(36)37)17-32-34-29(33-23-11-7-6-10-21(23)30(34)35)27-16-22-24(38-3)12-8-13-25(22)41-27/h5-8,10-18H,1,9H2,2-4H3,(H,36,37)/t18-/m0/s1
• InChIKey: BPWBGQOBRCBFSH-SFHVURJKSA-N
• XLogP: 5.29
• TPSA: 125.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid (CID 126294157) is (2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid is C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

The InChIKey is BPWBGQOBRCBFSH-SFHVURJKSA-N. The full InChI is InChI=1S/C31H27N3O7/c1-5-9-20-14-19(15-26(39-4)28(20)40-18(2)31(36)37)17-32-34-29(33-23-11-7-6-10-21(23)30(34)35)27-16-22-24(38-3)12-8-13-25(22)41-27/h5-8,10-18H,1,9H2,2-4H3,(H,36,37)/t18-/m0/s1.

What are the key properties of (2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid?

(2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid has a molecular weight of 553.57 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid is sourced from PubChem (CID 126294157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).