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

C16H12N2O3 — CID 135476431

IUPACmethyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H12N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9H,1H3,(H,17,18,19)
InChIKeyWBNLAUIGSCBBTF-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.38
Rot. Bonds2

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

methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate (PubChem CID 135476431) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
PubChem CID135476431
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Namemethyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H12N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9H,1H3,(H,17,18,19)
InChIKeyWBNLAUIGSCBBTF-UHFFFAOYSA-N
XLogP2.38
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate
CID 168552709
methyl 2-methoxy-5-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 168550749
methyl 4-(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)benzoate
CID 137316253
methyl 4-(5-methyl-6-oxo-2-phenyl-1H-pyrimidin-4-yl)benzoate
CID 137316255
methyl 6-(4-oxo-3H-quinazolin-2-yl)pyridine-2-carboxylate
CID 171934177
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
4-chloro-N-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 164517199
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
2-[4-(4-methylphenoxy)phenyl]-3H-quinazolin-4-one
CID 168552737
methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953100
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid
CID 168551832

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate?
The IUPAC name of methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate (CID 135476431) is methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate is COC(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate?
The InChIKey is WBNLAUIGSCBBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9H,1H3,(H,17,18,19).
What are the key properties of methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate?
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate has a molecular weight of 280.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate is sourced from PubChem (CID 135476431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).