methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

C29H26N4O6 — CID 126300015

About methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126300015) has the molecular formula C29H26N4O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126300015
• Molecular Formula: C29H26N4O6
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.19
• IUPAC Name: methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C29H26N4O6/c1-32(2)19-13-12-18(25(14-19)38-17-27(34)37-4)16-30-33-28(31-22-9-6-5-8-20(22)29(33)35)26-15-21-23(36-3)10-7-11-24(21)39-26/h5-16H,17H2,1-4H3
• InChIKey: JPGJZZGFNHICKE-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 108.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126300015) is methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O.

What is the InChIKey of methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The InChIKey is JPGJZZGFNHICKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O6/c1-32(2)19-13-12-18(25(14-19)38-17-27(34)37-4)16-30-33-28(31-22-9-6-5-8-20(22)29(33)35)26-15-21-23(36-3)10-7-11-24(21)39-26/h5-16H,17H2,1-4H3.

What are the key properties of methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 526.55 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126300015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).