methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate

C32H29N3O7 — CID 126301928

About methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate

methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate (PubChem CID 126301928) has the molecular formula C32H29N3O7 and a molecular weight of 567.60 g/mol. Its IUPAC name is methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate
• PubChem CID: 126301928
• Molecular Formula: C32H29N3O7
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.20
• IUPAC Name: methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)OC
• InChI: InChI=1S/C32H29N3O7/c1-6-10-21-15-20(16-27(39-4)29(21)41-19(2)32(37)40-5)18-33-35-30(34-24-12-8-7-11-22(24)31(35)36)28-17-23-25(38-3)13-9-14-26(23)42-28/h6-9,11-19H,1,10H2,2-5H3/t19-/m1/s1
• InChIKey: PCRDIMQZMVKVBW-LJQANCHMSA-N
• XLogP: 5.38
• TPSA: 114.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate (CID 126301928) is methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate.

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

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

What is the InChIKey of methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate?

The InChIKey is PCRDIMQZMVKVBW-LJQANCHMSA-N. The full InChI is InChI=1S/C32H29N3O7/c1-6-10-21-15-20(16-27(39-4)29(21)41-19(2)32(37)40-5)18-33-35-30(34-24-12-8-7-11-22(24)31(35)36)28-17-23-25(38-3)13-9-14-26(23)42-28/h6-9,11-19H,1,10H2,2-5H3/t19-/m1/s1.

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

methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate has a molecular weight of 567.60 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate is sourced from PubChem (CID 126301928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).