(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate

C16H11ClN2O3 — CID 135734942

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
SMILESO=C(OCc1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2O3/c17-11-7-5-10(6-8-11)16(21)22-9-14-18-13-4-2-1-3-12(13)15(20)19-14/h1-8H,9H2,(H,18,19,20)
InChIKeyPRBPJCOCYFVGOS-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.93
Rot. Bonds3

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

(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate (PubChem CID 135734942) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
PubChem CID135734942
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
SMILESO=C(OCc1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2O3/c17-11-7-5-10(6-8-11)16(21)22-9-14-18-13-4-2-1-3-12(13)15(20)19-14/h1-8H,9H2,(H,18,19,20)
InChIKeyPRBPJCOCYFVGOS-UHFFFAOYSA-N
XLogP2.93
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate
CID 135734946
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethylbenzoate
CID 135734851
(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
CID 135734936
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 135734857
(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
CID 135734891
(4-oxo-3H-quinazolin-2-yl)methyl 4-(2-acetamidoethyl)benzoate
CID 135665444
(4-oxo-3H-quinazolin-2-yl)methyl 4-(diethylsulfamoyl)benzoate
CID 135734831
[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135445852
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135734742
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 135729934
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
CID 135473691

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate (CID 135734942) is (4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate is O=C(OCc1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate?
The InChIKey is PRBPJCOCYFVGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-11-7-5-10(6-8-11)16(21)22-9-14-18-13-4-2-1-3-12(13)15(20)19-14/h1-8H,9H2,(H,18,19,20).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate?
(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate has a molecular weight of 314.73 g/mol, XLogP of 2.93, 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-chlorobenzoate is sourced from PubChem (CID 135734942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).