propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

C29H23Br2N3O6 — CID 126305037

About propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126305037) has the molecular formula C29H23Br2N3O6 and a molecular weight of 669.33 g/mol. Its IUPAC name is propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126305037
• Molecular Formula: C29H23Br2N3O6
• Molecular Weight: 669.33 g/mol
• Exact Mass: 667.00
• IUPAC Name: propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(OCC(=O)OC(C)C)c(Br)c3)cc12
• InChI: InChI=1S/C29H23Br2N3O6/c1-16(2)39-26(35)15-38-27-20(30)11-17(12-21(27)31)14-32-34-28(33-22-8-5-4-7-18(22)29(34)36)25-13-19-23(37-3)9-6-10-24(19)40-25/h4-14,16H,15H2,1-3H3
• InChIKey: PWCLTQZMHSHBPT-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.33
LogP ≤ 5	6.56
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 propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126305037) is propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(OCC(=O)OC(C)C)c(Br)c3)cc12.

What is the InChIKey of propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The InChIKey is PWCLTQZMHSHBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Br2N3O6/c1-16(2)39-26(35)15-38-27-20(30)11-17(12-21(27)31)14-32-34-28(33-22-8-5-4-7-18(22)29(34)36)25-13-19-23(37-3)9-6-10-24(19)40-25/h4-14,16H,15H2,1-3H3.

What are the key properties of propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 669.33 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2,6-dibromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126305037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).