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

C28H21BrClN3O5 — CID 126304192

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

propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126304192) has the molecular formula C28H21BrClN3O5 and a molecular weight of 594.85 g/mol. Its IUPAC name is propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126304192
• Molecular Formula: C28H21BrClN3O5
• Molecular Weight: 594.85 g/mol
• Exact Mass: 593.04
• IUPAC Name: propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: CC(C)OC(=O)COc1ccc(Br)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C28H21BrClN3O5/c1-16(2)37-26(34)15-36-23-9-7-19(29)11-18(23)14-31-33-27(32-22-6-4-3-5-21(22)28(33)35)25-13-17-12-20(30)8-10-24(17)38-25/h3-14,16H,15H2,1-2H3
• InChIKey: VNAXOXSVISLSHY-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 95.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.85
LogP ≤ 5	6.44
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 propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126304192) is propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

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

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

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

The InChIKey is VNAXOXSVISLSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrClN3O5/c1-16(2)37-26(34)15-36-23-9-7-19(29)11-18(23)14-31-33-27(32-22-6-4-3-5-21(22)28(33)35)25-13-17-12-20(30)8-10-24(17)38-25/h3-14,16H,15H2,1-2H3.

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

propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 594.85 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126304192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).