propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate

C24H24BrClN4O6 — CID 126314380

About propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate

propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate (PubChem CID 126314380) has the molecular formula C24H24BrClN4O6 and a molecular weight of 579.84 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate
• PubChem CID: 126314380
• Molecular Formula: C24H24BrClN4O6
• Molecular Weight: 579.84 g/mol
• Exact Mass: 578.06
• IUPAC Name: propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate
• SMILES: CC(C)OC(=O)COc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H24BrClN4O6/c1-13(2)36-20(31)12-35-21-17(26)8-14(9-19(21)30(33)34)11-27-29-22(32)16-10-15(25)6-7-18(16)28-23(29)24(3,4)5/h6-11,13H,12H2,1-5H3
• InChIKey: WSJNJLVIYODJKL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.84
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate (CID 126314380) is propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate is CC(C)OC(=O)COc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate?

The InChIKey is WSJNJLVIYODJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClN4O6/c1-13(2)36-20(31)12-35-21-17(26)8-14(9-19(21)30(33)34)11-27-29-22(32)16-10-15(25)6-7-18(16)28-23(29)24(3,4)5/h6-11,13H,12H2,1-5H3.

What are the key properties of propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate?

propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate has a molecular weight of 579.84 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate is sourced from PubChem (CID 126314380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).