(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate

C18H16N2O3 — CID 135473691

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCc2nc3ccccc3c(=O)[nH]2)c1C
InChIInChI=1S/C18H16N2O3/c1-11-6-5-8-13(12(11)2)18(22)23-10-16-19-15-9-4-3-7-14(15)17(21)20-16/h3-9H,10H2,1-2H3,(H,19,20,21)
InChIKeyHGQPBIAPYMFITP-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.90
Rot. Bonds3

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

(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate (PubChem CID 135473691) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
PubChem CID135473691
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCc2nc3ccccc3c(=O)[nH]2)c1C
InChIInChI=1S/C18H16N2O3/c1-11-6-5-8-13(12(11)2)18(22)23-10-16-19-15-9-4-3-7-14(15)17(21)20-16/h3-9H,10H2,1-2H3,(H,19,20,21)
InChIKeyHGQPBIAPYMFITP-UHFFFAOYSA-N
XLogP2.90
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2,3-dimethylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549131
(4-oxo-3H-quinazolin-2-yl)methyl 2-ethoxybenzoate
CID 135734893
(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
CID 135734891
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethylbenzoate
CID 135734851
(4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate
CID 135734780
(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
CID 135734936
(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 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 135723687
(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-methylfuran-3-carboxylate
CID 135815729
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 135734795
(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809791

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate (CID 135473691) is (4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCc2nc3ccccc3c(=O)[nH]2)c1C.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate?
The InChIKey is HGQPBIAPYMFITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-6-5-8-13(12(11)2)18(22)23-10-16-19-15-9-4-3-7-14(15)17(21)20-16/h3-9H,10H2,1-2H3,(H,19,20,21).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate?
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate has a molecular weight of 308.34 g/mol, XLogP of 2.90, 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 2,3-dimethylbenzoate is sourced from PubChem (CID 135473691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).