ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate

C23H22Br3N3O5 — CID 126312135

About ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate

ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate (PubChem CID 126312135) has the molecular formula C23H22Br3N3O5 and a molecular weight of 660.16 g/mol. Its IUPAC name is ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
• PubChem CID: 126312135
• Molecular Formula: C23H22Br3N3O5
• Molecular Weight: 660.16 g/mol
• Exact Mass: 656.91
• IUPAC Name: ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c1Br
• InChI: InChI=1S/C23H22Br3N3O5/c1-5-33-18(30)11-34-21-17(32-4)8-13(19(25)20(21)26)10-27-29-22(12(2)3)28-16-7-6-14(24)9-15(16)23(29)31/h6-10,12H,5,11H2,1-4H3
• InChIKey: OAGSIUCJACPSNS-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.16
LogP ≤ 5	5.64
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 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate (CID 126312135) is ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c1Br.

What is the InChIKey of ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?

The InChIKey is OAGSIUCJACPSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br3N3O5/c1-5-33-18(30)11-34-21-17(32-4)8-13(19(25)20(21)26)10-27-29-22(12(2)3)28-16-7-6-14(24)9-15(16)23(29)31/h6-10,12H,5,11H2,1-4H3.

What are the key properties of ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?

ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate has a molecular weight of 660.16 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126312135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).