[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate

C36H43ClN4O9 — CID 137282886

About [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate

[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate (PubChem CID 137282886) has the molecular formula C36H43ClN4O9 and a molecular weight of 711.21 g/mol. Its IUPAC name is [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate
• PubChem CID: 137282886
• Molecular Formula: C36H43ClN4O9
• Molecular Weight: 711.21 g/mol
• Exact Mass: 710.27
• IUPAC Name: [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)Oc1cc2nc[nH]c(=O)c2cc1OC(=O)C(C)(C)C.CC(C)(C)C(=O)Oc1cc2ncnc(Cl)c2cc1OC(=O)C(C)(C)C
• InChI: InChI=1S/C18H21ClN2O4.C18H22N2O5/c1-17(2,3)15(22)24-12-7-10-11(20-9-21-14(10)19)8-13(12)25-16(23)18(4,5)6;1-17(2,3)15(22)24-12-7-10-11(19-9-20-14(10)21)8-13(12)25-16(23)18(4,5)6/h7-9H,1-6H3;7-9H,1-6H3,(H,19,20,21)
• InChIKey: LXNOHBIFGJWMSA-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 176.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.21
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate?

The IUPAC name of [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate (CID 137282886) is [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc2nc[nH]c(=O)c2cc1OC(=O)C(C)(C)C.CC(C)(C)C(=O)Oc1cc2ncnc(Cl)c2cc1OC(=O)C(C)(C)C.

What is the InChIKey of [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate?

The InChIKey is LXNOHBIFGJWMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4.C18H22N2O5/c1-17(2,3)15(22)24-12-7-10-11(20-9-21-14(10)19)8-13(12)25-16(23)18(4,5)6;1-17(2,3)15(22)24-12-7-10-11(19-9-20-14(10)21)8-13(12)25-16(23)18(4,5)6/h7-9H,1-6H3;7-9H,1-6H3,(H,19,20,21).

What are the key properties of [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate?

[4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate has a molecular weight of 711.21 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-7-(2,2-dimethylpropanoyloxy)quinazolin-6-yl] 2,2-dimethylpropanoate;[7-(2,2-dimethylpropanoyloxy)-4-oxo-3H-quinazolin-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 137282886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).