3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one

C20H22N2O3 — CID 51283425

IUPAC3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
SMILESCc1ccc(C)c(OCC(O)Cn2cnc3ccccc3c2=O)c1C
InChIInChI=1S/C20H22N2O3/c1-13-8-9-14(2)19(15(13)3)25-11-16(23)10-22-12-21-18-7-5-4-6-17(18)20(22)24/h4-9,12,16,23H,10-11H2,1-3H3
InChIKeyKYAGIDOBBGGZRS-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.76
Rot. Bonds5

About 3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one

3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one (PubChem CID 51283425) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
PubChem CID51283425
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
SMILESCc1ccc(C)c(OCC(O)Cn2cnc3ccccc3c2=O)c1C
InChIInChI=1S/C20H22N2O3/c1-13-8-9-14(2)19(15(13)3)25-11-16(23)10-22-12-21-18-7-5-4-6-17(18)20(22)24/h4-9,12,16,23H,10-11H2,1-3H3
InChIKeyKYAGIDOBBGGZRS-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

7-chloro-3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6-nitroquinazolin-4-one
CID 42942590
3-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one
CID 17403996
3-(3-amino-2-hydroxypropyl)quinazolin-4-one
CID 43212309
3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one
CID 51283428
1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110877250
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]quinazolin-4-one
CID 51283429
3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 52870964
6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
CID 17463770
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 766433
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51077719
3-[2-(ethylamino)-3-methoxypropyl]quinazolin-4-one
CID 107506094
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 932622

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one?
The IUPAC name of 3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one (CID 51283425) is 3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one is Cc1ccc(C)c(OCC(O)Cn2cnc3ccccc3c2=O)c1C.
What is the InChIKey of 3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one?
The InChIKey is KYAGIDOBBGGZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13-8-9-14(2)19(15(13)3)25-11-16(23)10-22-12-21-18-7-5-4-6-17(18)20(22)24/h4-9,12,16,23H,10-11H2,1-3H3.
What are the key properties of 3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one?
3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-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-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one is sourced from PubChem (CID 51283425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).