ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate

C28H22ClN3O6 — CID 126307367

About ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate

ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate (PubChem CID 126307367) has the molecular formula C28H22ClN3O6 and a molecular weight of 531.95 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
• PubChem CID: 126307367
• Molecular Formula: C28H22ClN3O6
• Molecular Weight: 531.95 g/mol
• Exact Mass: 531.12
• IUPAC Name: ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC
• InChI: InChI=1S/C28H22ClN3O6/c1-3-36-25(33)16-37-26-18(12-19(29)14-23(26)35-2)15-30-32-27(24-13-17-8-4-7-11-22(17)38-24)31-21-10-6-5-9-20(21)28(32)34/h4-15H,3,16H2,1-2H3
• InChIKey: BRYLSILADVVGOB-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.95
LogP ≤ 5	5.30
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 ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate (CID 126307367) is ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1OC.

What is the InChIKey of ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?

The InChIKey is BRYLSILADVVGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O6/c1-3-36-25(33)16-37-26-18(12-19(29)14-23(26)35-2)15-30-32-27(24-13-17-8-4-7-11-22(17)38-24)31-21-10-6-5-9-20(21)28(32)34/h4-15H,3,16H2,1-2H3.

What are the key properties of ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?

ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate has a molecular weight of 531.95 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126307367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).