ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate

C18H16N2O3 — CID 53277831

IUPACethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H16N2O3/c1-2-23-18(22)16-19-15-11-7-6-10-14(15)17(21)20(16)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyXCMOIXNKCZMXFK-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.62
Rot. Bonds4

About ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate

ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate (PubChem CID 53277831) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
PubChem CID53277831
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Nameethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H16N2O3/c1-2-23-18(22)16-19-15-11-7-6-10-14(15)17(21)20(16)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyXCMOIXNKCZMXFK-UHFFFAOYSA-N
XLogP2.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 1414598
ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate
CID 10613514
3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-2-carboxamide
CID 68724550
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7265094
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241
ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate
CID 23939902
ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate
CID 164596724
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-(2-methylphenyl)acetamide
CID 55468227

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate?
The IUPAC name of ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate (CID 53277831) is ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate?
The canonical SMILES for ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate is CCOC(=O)c1nc2ccccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate?
The InChIKey is XCMOIXNKCZMXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-2-23-18(22)16-19-15-11-7-6-10-14(15)17(21)20(16)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate?
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate is sourced from PubChem (CID 53277831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).