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

C17H14N2O3 — CID 644885

IUPACmethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H14N2O3/c1-22-17(21)13-8-6-12(7-9-13)10-19-11-18-15-5-3-2-4-14(15)16(19)20/h2-9,11H,10H2,1H3
InChIKeyIKQXSOMHRCPAKL-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.23
Rot. Bonds3

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

methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate (PubChem CID 644885) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate
PubChem CID644885
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H14N2O3/c1-22-17(21)13-8-6-12(7-9-13)10-19-11-18-15-5-3-2-4-14(15)16(19)20/h2-9,11H,10H2,1H3
InChIKeyIKQXSOMHRCPAKL-UHFFFAOYSA-N
XLogP2.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4-oxoquinazolin-3-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 methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate (CID 644885) is methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1.
What is the InChIKey of methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate?
The InChIKey is IKQXSOMHRCPAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-22-17(21)13-8-6-12(7-9-13)10-19-11-18-15-5-3-2-4-14(15)16(19)20/h2-9,11H,10H2,1H3.
What are the key properties of methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate?
methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate is sourced from PubChem (CID 644885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).