3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one

C17H14N2O2 — CID 854618

IUPAC3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one
SMILESCc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H14N2O2/c1-12-6-8-13(9-7-12)16(20)10-19-11-18-15-5-3-2-4-14(15)17(19)21/h2-9,11H,10H2,1H3
InChIKeyVCXMXVLQBSXFGE-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.59
Rot. Bonds3

About 3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one

3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one (PubChem CID 854618) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one
PubChem CID854618
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one
SMILESCc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H14N2O2/c1-12-6-8-13(9-7-12)16(20)10-19-11-18-15-5-3-2-4-14(15)17(19)21/h2-9,11H,10H2,1H3
InChIKeyVCXMXVLQBSXFGE-UHFFFAOYSA-N
XLogP2.59
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one (CID 854618) is 3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one is Cc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one?
The InChIKey is VCXMXVLQBSXFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-6-8-13(9-7-12)16(20)10-19-11-18-15-5-3-2-4-14(15)17(19)21/h2-9,11H,10H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one?
3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one has a molecular weight of 278.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 854618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).