7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one

C19H19ClN2O3 — CID 17460497

IUPAC7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one
SMILESCc1cccc(C)c1OCC(O)Cn1cnc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H19ClN2O3/c1-12-4-3-5-13(2)18(12)25-10-15(23)9-22-11-21-17-8-14(20)6-7-16(17)19(22)24/h3-8,11,15,23H,9-10H2,1-2H3
InChIKeyHZSCMCKPAALOOC-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.11
Rot. Bonds5

About 7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one

7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one (PubChem CID 17460497) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one
PubChem CID17460497
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one
SMILESCc1cccc(C)c1OCC(O)Cn1cnc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H19ClN2O3/c1-12-4-3-5-13(2)18(12)25-10-15(23)9-22-11-21-17-8-14(20)6-7-16(17)19(22)24/h3-8,11,15,23H,9-10H2,1-2H3
InChIKeyHZSCMCKPAALOOC-UHFFFAOYSA-N
XLogP3.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one (CID 17460497) is 7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one is Cc1cccc(C)c1OCC(O)Cn1cnc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one?
The InChIKey is HZSCMCKPAALOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-12-4-3-5-13(2)18(12)25-10-15(23)9-22-11-21-17-8-14(20)6-7-16(17)19(22)24/h3-8,11,15,23H,9-10H2,1-2H3.
What are the key properties of 7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one?
7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one has a molecular weight of 358.83 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]quinazolin-4-one is sourced from PubChem (CID 17460497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).