propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate

C23H23BrIN3O4 — CID 126312078

About propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate

propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate (PubChem CID 126312078) has the molecular formula C23H23BrIN3O4 and a molecular weight of 612.26 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
• PubChem CID: 126312078
• Molecular Formula: C23H23BrIN3O4
• Molecular Weight: 612.26 g/mol
• Exact Mass: 610.99
• IUPAC Name: propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
• SMILES: CC(C)OC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I
• InChI: InChI=1S/C23H23BrIN3O4/c1-13(2)22-27-19-7-6-16(24)10-17(19)23(30)28(22)26-11-15-5-8-20(18(25)9-15)31-12-21(29)32-14(3)4/h5-11,13-14H,12H2,1-4H3
• InChIKey: OMWSAVNMJCOACV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.26
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate (CID 126312078) is propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate is CC(C)OC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I.

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

The InChIKey is OMWSAVNMJCOACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrIN3O4/c1-13(2)22-27-19-7-6-16(24)10-17(19)23(30)28(22)26-11-15-5-8-20(18(25)9-15)31-12-21(29)32-14(3)4/h5-11,13-14H,12H2,1-4H3.

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

propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate has a molecular weight of 612.26 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 126312078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).