propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate

C28H28BrN3O4 — CID 126293468

About propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate

propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate (PubChem CID 126293468) has the molecular formula C28H28BrN3O4 and a molecular weight of 550.45 g/mol. Its IUPAC name is propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate
• PubChem CID: 126293468
• Molecular Formula: C28H28BrN3O4
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.13
• IUPAC Name: propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate
• SMILES: CC(C)OC(=O)COc1ccc2ccccc2c1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C28H28BrN3O4/c1-17(2)36-25(33)16-35-24-13-10-18-8-6-7-9-20(18)22(24)15-30-32-26(34)21-14-19(29)11-12-23(21)31-27(32)28(3,4)5/h6-15,17H,16H2,1-5H3
• InChIKey: TWFBHQUXBXTZDZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate?

The IUPAC name of propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate (CID 126293468) is propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate.

What is the SMILES notation for propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate?

The canonical SMILES for propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate is CC(C)OC(=O)COc1ccc2ccccc2c1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O.

What is the InChIKey of propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate?

The InChIKey is TWFBHQUXBXTZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O4/c1-17(2)36-25(33)16-35-24-13-10-18-8-6-7-9-20(18)22(24)15-30-32-26(34)21-14-19(29)11-12-23(21)31-27(32)28(3,4)5/h6-15,17H,16H2,1-5H3.

What are the key properties of propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate?

propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate has a molecular weight of 550.45 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 126293468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).