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

C18H16N2O3 — CID 135401299

IUPACethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
SMILESCCOC(=O)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H16N2O3/c1-2-23-18(22)13-8-4-3-7-12(13)11-16-19-15-10-6-5-9-14(15)17(21)20-16/h3-10H,2,11H2,1H3,(H,19,20,21)
InChIKeyQKLXCCXUVQNSJM-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.69
Rot. Bonds4

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

ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate (PubChem CID 135401299) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
PubChem CID135401299
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Nameethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
SMILESCCOC(=O)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H16N2O3/c1-2-23-18(22)13-8-4-3-7-12(13)11-16-19-15-10-6-5-9-14(15)17(21)20-16/h3-10H,2,11H2,1H3,(H,19,20,21)
InChIKeyQKLXCCXUVQNSJM-UHFFFAOYSA-N
XLogP2.69
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The IUPAC name of ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate (CID 135401299) is ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate.
What is the SMILES notation for ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The canonical SMILES for ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate is CCOC(=O)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The InChIKey is QKLXCCXUVQNSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-2-23-18(22)13-8-4-3-7-12(13)11-16-19-15-10-6-5-9-14(15)17(21)20-16/h3-10H,2,11H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate has a molecular weight of 308.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate is sourced from PubChem (CID 135401299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).