methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate

C32H25N3O6 — CID 126298097

About methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate

methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate (PubChem CID 126298097) has the molecular formula C32H25N3O6 and a molecular weight of 547.57 g/mol. Its IUPAC name is methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate
• PubChem CID: 126298097
• Molecular Formula: C32H25N3O6
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.17
• IUPAC Name: methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate
• SMILES: COC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C32H25N3O6/c1-19(32(37)39-3)40-28-16-15-20-9-4-5-10-21(20)24(28)18-33-35-30(34-25-12-7-6-11-22(25)31(35)36)29-17-23-26(38-2)13-8-14-27(23)41-29/h4-19H,1-3H3/t19-/m1/s1
• InChIKey: CIXLGBWJZRQVBS-LJQANCHMSA-N
• XLogP: 5.79
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
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 methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate?

The IUPAC name of methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate (CID 126298097) is methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate.

What is the SMILES notation for methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate?

The canonical SMILES for methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate is COC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O.

What is the InChIKey of methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate?

The InChIKey is CIXLGBWJZRQVBS-LJQANCHMSA-N. The full InChI is InChI=1S/C32H25N3O6/c1-19(32(37)39-3)40-28-16-15-20-9-4-5-10-21(20)24(28)18-33-35-30(34-25-12-7-6-11-22(25)31(35)36)29-17-23-26(38-2)13-8-14-27(23)41-29/h4-19H,1-3H3/t19-/m1/s1.

What are the key properties of methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate?

methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate has a molecular weight of 547.57 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate is sourced from PubChem (CID 126298097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).