3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one

C18H14N2O4 — CID 2403995

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14N2O4/c21-15(12-5-6-16-17(9-12)24-8-7-23-16)10-20-11-19-14-4-2-1-3-13(14)18(20)22/h1-6,9,11H,7-8,10H2
InChIKeyILEYTZZTYFIPGV-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.05
Rot. Bonds3

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one (PubChem CID 2403995) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one
PubChem CID2403995
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14N2O4/c21-15(12-5-6-16-17(9-12)24-8-7-23-16)10-20-11-19-14-4-2-1-3-13(14)18(20)22/h1-6,9,11H,7-8,10H2
InChIKeyILEYTZZTYFIPGV-UHFFFAOYSA-N
XLogP2.05
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one 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 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one (CID 2403995) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one?
The InChIKey is ILEYTZZTYFIPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-15(12-5-6-16-17(9-12)24-8-7-23-16)10-20-11-19-14-4-2-1-3-13(14)18(20)22/h1-6,9,11H,7-8,10H2.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one has a molecular weight of 322.32 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 2403995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).