ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate

C18H16N2O3 — CID 977664

IUPACethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H16N2O3/c1-2-23-18(22)14-9-7-13(8-10-14)11-20-12-19-16-6-4-3-5-15(16)17(20)21/h3-10,12H,2,11H2,1H3
InChIKeyAZUWASSGAPBLGR-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.62
Rot. Bonds4

About ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate

ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate (PubChem CID 977664) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate
PubChem CID977664
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Nameethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H16N2O3/c1-2-23-18(22)14-9-7-13(8-10-14)11-20-12-19-16-6-4-3-5-15(16)17(20)21/h3-10,12H,2,11H2,1H3
InChIKeyAZUWASSGAPBLGR-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate (CID 977664) is ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate is CCOC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate?
The InChIKey is AZUWASSGAPBLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-2-23-18(22)14-9-7-13(8-10-14)11-20-12-19-16-6-4-3-5-15(16)17(20)21/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate?
ethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate 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 4-[(4-oxoquinazolin-3-yl)methyl]benzoate is sourced from PubChem (CID 977664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).