ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

C28H20BrCl2N3O5 — CID 126297150

About ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126297150) has the molecular formula C28H20BrCl2N3O5 and a molecular weight of 629.29 g/mol. Its IUPAC name is ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126297150
• Molecular Formula: C28H20BrCl2N3O5
• Molecular Weight: 629.29 g/mol
• Exact Mass: 627.00
• IUPAC Name: ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C28H20BrCl2N3O5/c1-3-37-28(36)15(2)38-25-17(11-19(31)13-21(25)29)14-32-34-26(33-22-7-5-4-6-20(22)27(34)35)24-12-16-10-18(30)8-9-23(16)39-24/h4-15H,3H2,1-2H3/t15-/m1/s1
• InChIKey: BLQVJQZMOHLMOF-OAHLLOKOSA-N
• XLogP: 7.09
• TPSA: 95.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.29
LogP ≤ 5	7.09
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 ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126297150) is ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O.

What is the InChIKey of ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is BLQVJQZMOHLMOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H20BrCl2N3O5/c1-3-37-28(36)15(2)38-25-17(11-19(31)13-21(25)29)14-32-34-26(33-22-7-5-4-6-20(22)27(34)35)24-12-16-10-18(30)8-9-23(16)39-24/h4-15H,3H2,1-2H3/t15-/m1/s1.

What are the key properties of ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 629.29 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126297150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).