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

C26H17Cl2N3O5 — CID 126284924

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

methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126284924) has the molecular formula C26H17Cl2N3O5 and a molecular weight of 522.34 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126284924
• Molecular Formula: C26H17Cl2N3O5
• Molecular Weight: 522.34 g/mol
• Exact Mass: 521.05
• IUPAC Name: methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C26H17Cl2N3O5/c1-34-24(32)14-35-21-8-6-18(28)11-16(21)13-29-31-25(30-20-5-3-2-4-19(20)26(31)33)23-12-15-10-17(27)7-9-22(15)36-23/h2-13H,14H2,1H3
• InChIKey: FCONZLXBQDLDIB-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 95.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.34
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126284924) is methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is COC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O.

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

The InChIKey is FCONZLXBQDLDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N3O5/c1-34-24(32)14-35-21-8-6-18(28)11-16(21)13-29-31-25(30-20-5-3-2-4-19(20)26(31)33)23-12-15-10-17(27)7-9-22(15)36-23/h2-13H,14H2,1H3.

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

methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 522.34 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126284924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).