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

C22H16N2O3 — CID 168552709

IUPACmethyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(-c3nc4ccccc4c(=O)[nH]3)c2)c1
InChIInChI=1S/C22H16N2O3/c1-27-22(26)17-9-5-7-15(13-17)14-6-4-8-16(12-14)20-23-19-11-3-2-10-18(19)21(25)24-20/h2-13H,1H3,(H,23,24,25)
InChIKeyDWIPEILRRIMTJY-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.04
Rot. Bonds3

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

methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate (PubChem CID 168552709) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate
PubChem CID168552709
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Namemethyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(-c3nc4ccccc4c(=O)[nH]3)c2)c1
InChIInChI=1S/C22H16N2O3/c1-27-22(26)17-9-5-7-15(13-17)14-6-4-8-16(12-14)20-23-19-11-3-2-10-18(19)21(25)24-20/h2-13H,1H3,(H,23,24,25)
InChIKeyDWIPEILRRIMTJY-UHFFFAOYSA-N
XLogP4.04
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
methyl 2-methoxy-5-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 168550749
2-(3-methoxyphenyl)-3H-quinazolin-4-one
CID 135486399
N-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]acetamide
CID 137125323
2-(3-pyrimidin-2-ylphenyl)-3H-quinazolin-4-one
CID 168553073
methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate
CID 100957972
methyl 6-(4-oxo-3H-quinazolin-2-yl)pyridine-2-carboxylate
CID 171934177
methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902843
methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953100
[3-(4-oxo-3H-quinazolin-2-yl)phenyl] 2-chlorobenzoate
CID 168552263
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
6-acetyl-2-phenyl-3H-quinazolin-4-one
CID 137082893

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate?
The IUPAC name of methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate (CID 168552709) is methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate?
The canonical SMILES for methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate is COC(=O)c1cccc(-c2cccc(-c3nc4ccccc4c(=O)[nH]3)c2)c1.
What is the InChIKey of methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate?
The InChIKey is DWIPEILRRIMTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c1-27-22(26)17-9-5-7-15(13-17)14-6-4-8-16(12-14)20-23-19-11-3-2-10-18(19)21(25)24-20/h2-13H,1H3,(H,23,24,25).
What are the key properties of methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate?
methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate has a molecular weight of 356.38 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate is sourced from PubChem (CID 168552709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).