3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one

C20H20N2O3 — CID 148978696

IUPAC3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one
SMILESCC(=O)C(C(C)O)C(c1ccccc1)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C20H20N2O3/c1-12(23)17(13(2)24)18(14-8-4-3-5-9-14)19-20(25)22-16-11-7-6-10-15(16)21-19/h3-12,17-18,23H,1-2H3,(H,22,25)
InChIKeyPVHOPHBNZMWQJH-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.64
Rot. Bonds5

About 3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one

3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one (PubChem CID 148978696) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one
PubChem CID148978696
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one
SMILESCC(=O)C(C(C)O)C(c1ccccc1)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C20H20N2O3/c1-12(23)17(13(2)24)18(14-8-4-3-5-9-14)19-20(25)22-16-11-7-6-10-15(16)21-19/h3-12,17-18,23H,1-2H3,(H,22,25)
InChIKeyPVHOPHBNZMWQJH-UHFFFAOYSA-N
XLogP2.64
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-1-phenylpropyl)-1H-benzimidazole
CID 146180752
3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoxalin-2-one
CID 175542430
2-(3-oxo-4H-quinoxalin-2-yl)butanoate
CID 57348314
3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one
CID 3524572
(2R,3S)-3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 785137
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 2828965
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
(2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol
CID 1278594
[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate
CID 27153620
2-propan-2-yl-1H-benzimidazole
CID 22121
[(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 27046956
[(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 4087069

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one (CID 148978696) is 3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one is CC(=O)C(C(C)O)C(c1ccccc1)c1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one?
The InChIKey is PVHOPHBNZMWQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12(23)17(13(2)24)18(14-8-4-3-5-9-14)19-20(25)22-16-11-7-6-10-15(16)21-19/h3-12,17-18,23H,1-2H3,(H,22,25).
What are the key properties of 3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one?
3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one has a molecular weight of 336.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 148978696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).