6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one

C18H15ClN2O3 — CID 20504702

IUPAC6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one
SMILESCC1OC1Oc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2C)cc1
InChIInChI=1S/C18H15ClN2O3/c1-10-18(23-10)24-13-6-3-11(4-7-13)16-20-15-8-5-12(19)9-14(15)17(22)21(16)2/h3-10,18H,1-2H3
InChIKeyLYGJPISYQPLXQO-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.38
Rot. Bonds3

About 6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one

6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one (PubChem CID 20504702) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one
PubChem CID20504702
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one
SMILESCC1OC1Oc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2C)cc1
InChIInChI=1S/C18H15ClN2O3/c1-10-18(23-10)24-13-6-3-11(4-7-13)16-20-15-8-5-12(19)9-14(15)17(22)21(16)2/h3-10,18H,1-2H3
InChIKeyLYGJPISYQPLXQO-UHFFFAOYSA-N
XLogP3.38
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]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 6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one (CID 20504702) is 6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one is CC1OC1Oc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2C)cc1.
What is the InChIKey of 6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one?
The InChIKey is LYGJPISYQPLXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-10-18(23-10)24-13-6-3-11(4-7-13)16-20-15-8-5-12(19)9-14(15)17(22)21(16)2/h3-10,18H,1-2H3.
What are the key properties of 6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one?
6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one has a molecular weight of 342.78 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-2-[4-(3-methyloxiran-2-yl)oxyphenyl]quinazolin-4-one is sourced from PubChem (CID 20504702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).