3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C21H18N2O5 — CID 51331014

IUPAC3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(OCC(O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C21H18N2O5/c1-13(24)14-6-8-16(9-7-14)27-11-15(25)10-23-12-22-19-17-4-2-3-5-18(17)28-20(19)21(23)26/h2-9,12,15,25H,10-11H2,1H3
InChIKeyFXYFGKFYMWTIHT-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.79
Rot. Bonds6

About 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 51331014) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID51331014
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(OCC(O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C21H18N2O5/c1-13(24)14-6-8-16(9-7-14)27-11-15(25)10-23-12-22-19-17-4-2-3-5-18(17)28-20(19)21(23)26/h2-9,12,15,25H,10-11H2,1H3
InChIKeyFXYFGKFYMWTIHT-UHFFFAOYSA-N
XLogP2.79
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-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

Related Compounds

3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 31077147
3-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 31077311
3-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 31077133
3-[2-hydroxy-2-(4-methylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 111476407
(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55382859
3-[2-(4-fluorophenyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 95332682
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26644201
3-[2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]quinazolin-4-one
CID 51283428
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 17472921
methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate
CID 71920876
N-[2-(ethylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119507744

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 51331014) is 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is CC(=O)c1ccc(OCC(O)Cn2cnc3c(oc4ccccc43)c2=O)cc1.
What is the InChIKey of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is FXYFGKFYMWTIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-13(24)14-6-8-16(9-7-14)27-11-15(25)10-23-12-22-19-17-4-2-3-5-18(17)28-20(19)21(23)26/h2-9,12,15,25H,10-11H2,1H3.
What are the key properties of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 378.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 51331014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).