3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one

C20H22N2O3 — CID 110885773

IUPAC3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one
SMILESCc1ccc(C)c(OCC(O)Cn2c(C)nc3ccccc3c2=O)c1
InChIInChI=1S/C20H22N2O3/c1-13-8-9-14(2)19(10-13)25-12-16(23)11-22-15(3)21-18-7-5-4-6-17(18)20(22)24/h4-10,16,23H,11-12H2,1-3H3
InChIKeyJWRCZSDGRBKHNO-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.76
Rot. Bonds5

About 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one

3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one (PubChem CID 110885773) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one
PubChem CID110885773
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one
SMILESCc1ccc(C)c(OCC(O)Cn2c(C)nc3ccccc3c2=O)c1
InChIInChI=1S/C20H22N2O3/c1-13-8-9-14(2)19(10-13)25-12-16(23)11-22-15(3)21-18-7-5-4-6-17(18)20(22)24/h4-10,16,23H,11-12H2,1-3H3
InChIKeyJWRCZSDGRBKHNO-UHFFFAOYSA-N
XLogP2.76
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxybutyl)-2-methylquinazolin-4-one
CID 154753235
1-(2,5-dimethylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 138960897
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501262
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183
3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-2-methylquinazolin-4-one
CID 42952061
1-(2,5-dimethylphenoxy)-3-[2-(oxolan-2-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960703
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
1-(2,5-dimethylphenoxy)-3-[2-(furan-3-yl)benzimidazol-1-yl]propan-2-ol
CID 47087322
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 46536203
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408205
1-(2-methylbenzimidazol-1-yl)-3-(4-methyl-2-prop-2-enylphenoxy)propan-2-ol
CID 4105773

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one (CID 110885773) is 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one is Cc1ccc(C)c(OCC(O)Cn2c(C)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one?
The InChIKey is JWRCZSDGRBKHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13-8-9-14(2)19(10-13)25-12-16(23)11-22-15(3)21-18-7-5-4-6-17(18)20(22)24/h4-10,16,23H,11-12H2,1-3H3.
What are the key properties of 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one?
3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one has a molecular weight of 338.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 110885773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).