3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one

C21H22N2O4 — CID 51283428

IUPAC3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one
SMILESCC(=O)CCc1ccc(OCC(O)Cn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-15(24)6-7-16-8-10-18(11-9-16)27-13-17(25)12-23-14-22-20-5-3-2-4-19(20)21(23)26/h2-5,8-11,14,17,25H,6-7,12-13H2,1H3
InChIKeyFBXHZDLMBPUKJH-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.36
Rot. Bonds8

About 3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one

3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one (PubChem CID 51283428) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one
PubChem CID51283428
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one
SMILESCC(=O)CCc1ccc(OCC(O)Cn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-15(24)6-7-16-8-10-18(11-9-16)27-13-17(25)12-23-14-22-20-5-3-2-4-19(20)21(23)26/h2-5,8-11,14,17,25H,6-7,12-13H2,1H3
InChIKeyFBXHZDLMBPUKJH-UHFFFAOYSA-N
XLogP2.36
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
CID 51283425
3-(3-amino-2-hydroxypropyl)quinazolin-4-one
CID 43212309
6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
CID 17463770
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]quinazolin-4-one
CID 51283429
7-fluoro-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]quinazolin-4-one
CID 17465079
6-bromo-3-[2-hydroxy-3-(4-phenylphenoxy)propyl]quinazolin-4-one
CID 24562567
4-[4-(3-ethoxy-2-hydroxypropoxy)phenyl]butan-2-one
CID 63932166
3-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-4-one
CID 31076436
3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one
CID 41176342
3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 51331014
N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 52509917
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one
CID 86786950

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one?
The IUPAC name of 3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one (CID 51283428) is 3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one is CC(=O)CCc1ccc(OCC(O)Cn2cnc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one?
The InChIKey is FBXHZDLMBPUKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15(24)6-7-16-8-10-18(11-9-16)27-13-17(25)12-23-14-22-20-5-3-2-4-19(20)21(23)26/h2-5,8-11,14,17,25H,6-7,12-13H2,1H3.
What are the key properties of 3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one?
3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one has a molecular weight of 366.42 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one is sourced from PubChem (CID 51283428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).