(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate

C20H20N2O3 — CID 135734936

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N2O3/c1-20(2,3)14-10-8-13(9-11-14)19(24)25-12-17-21-16-7-5-4-6-15(16)18(23)22-17/h4-11H,12H2,1-3H3,(H,21,22,23)
InChIKeyWSGWGIQKQPWIPB-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.58
Rot. Bonds3

About (4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate

(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate (PubChem CID 135734936) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
PubChem CID135734936
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N2O3/c1-20(2,3)14-10-8-13(9-11-14)19(24)25-12-17-21-16-7-5-4-6-15(16)18(23)22-17/h4-11H,12H2,1-3H3,(H,21,22,23)
InChIKeyWSGWGIQKQPWIPB-UHFFFAOYSA-N
XLogP3.58
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-oxo-3H-quinazolin-2-yl)methyl 4-ethylbenzoate
CID 135734851
(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate
CID 135734946
(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
(4-oxo-3H-quinazolin-2-yl)methyl 4-(diethylsulfamoyl)benzoate
CID 135734831
(4-oxo-3H-quinazolin-2-yl)methyl 4-(2-acetamidoethyl)benzoate
CID 135665444
(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
CID 135734891
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135734742
2-[(2-amino-2-methylpropoxy)methyl]-3H-quinazolin-4-one
CID 136767041
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
CID 135473691
4-tert-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 135962244
(4-oxo-3H-quinazolin-2-yl)methyl 2-ethoxybenzoate
CID 135734893
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 135734795

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate (CID 135734936) is (4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate?
The InChIKey is WSGWGIQKQPWIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-20(2,3)14-10-8-13(9-11-14)19(24)25-12-17-21-16-7-5-4-6-15(16)18(23)22-17/h4-11H,12H2,1-3H3,(H,21,22,23).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate?
(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate has a molecular weight of 336.39 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate is sourced from PubChem (CID 135734936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).