3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one

C17H17NO4 — CID 158264769

IUPAC3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
SMILESCC(C)(Oc1ccc([N+](=O)[O-])cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C17H17NO4/c1-17(2,16(19)12-13-6-4-3-5-7-13)22-15-10-8-14(9-11-15)18(20)21/h3-11H,12H2,1-2H3
InChIKeyDGEMXVYTZKJYDX-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.56
Rot. Bonds6

About 3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one

3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one (PubChem CID 158264769) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one.

Molecular Properties

Compound Name3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
PubChem CID158264769
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
SMILESCC(C)(Oc1ccc([N+](=O)[O-])cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C17H17NO4/c1-17(2,16(19)12-13-6-4-3-5-7-13)22-15-10-8-14(9-11-15)18(20)21/h3-11H,12H2,1-2H3
InChIKeyDGEMXVYTZKJYDX-UHFFFAOYSA-N
XLogP3.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
(2R)-2-methyl-2-(4-nitrophenoxy)butanoic acid
CID 46834518
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
1-(1,1-diiodoethoxy)-4-nitrobenzene
CID 163767908
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate
CID 11729363
1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
CID 20979717
(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
CID 21489968
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
2-(4-aminophenoxy)-N,2-dimethyl-N-phenylpropanamide;aniline;carbon dioxide;N,2-dimethyl-2-(4-nitrophenoxy)-N-phenylpropanamide;ethane;1-ethylsulfonyl-4-methylbenzene;2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenoxy]-N,2-dimethyl-N-phenylpropanamide;methane;3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one;2-methyl-2-(4-nitrophenoxy)propanoic acid;vanadium
CID 158264768
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one?
The IUPAC name of 3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one (CID 158264769) is 3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one.
What is the SMILES notation for 3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one?
The canonical SMILES for 3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one is CC(C)(Oc1ccc([N+](=O)[O-])cc1)C(=O)Cc1ccccc1.
What is the InChIKey of 3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one?
The InChIKey is DGEMXVYTZKJYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-17(2,16(19)12-13-6-4-3-5-7-13)22-15-10-8-14(9-11-15)18(20)21/h3-11H,12H2,1-2H3.
What are the key properties of 3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one?
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one has a molecular weight of 299.33 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one is sourced from PubChem (CID 158264769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).