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

C16H15NO4 — CID 61031389

IUPAC2-(4-nitrophenoxy)-1-phenylbutan-1-one
SMILESCCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H15NO4/c1-2-15(16(18)12-6-4-3-5-7-12)21-14-10-8-13(9-11-14)17(19)20/h3-11,15H,2H2,1H3
InChIKeyGMPAZGNHHXWRJU-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.64
Rot. Bonds6

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

2-(4-nitrophenoxy)-1-phenylbutan-1-one (PubChem CID 61031389) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-1-phenylbutan-1-one
PubChem CID61031389
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-(4-nitrophenoxy)-1-phenylbutan-1-one
SMILESCCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H15NO4/c1-2-15(16(18)12-6-4-3-5-7-12)21-14-10-8-13(9-11-14)17(19)20/h3-11,15H,2H2,1H3
InChIKeyGMPAZGNHHXWRJU-UHFFFAOYSA-N
XLogP3.64
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.64
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

(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570
2-(4-ethoxyphenoxy)-1-phenylbutan-1-one
CID 43799769
4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile
CID 62030456
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651
2-(3,4-dimethylphenoxy)-1-phenylbutan-1-one
CID 43799872
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)butanamide
CID 21368486
2-(4-ethylphenoxy)-N-(3-nitrophenyl)butanamide
CID 132651293
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
4-bromo-N-[4-(1-oxo-1-phenylbutan-2-yl)oxyphenyl]benzamide
CID 19645092
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-1-phenylbutan-1-one?
The IUPAC name of 2-(4-nitrophenoxy)-1-phenylbutan-1-one (CID 61031389) is 2-(4-nitrophenoxy)-1-phenylbutan-1-one.
What is the SMILES notation for 2-(4-nitrophenoxy)-1-phenylbutan-1-one?
The canonical SMILES for 2-(4-nitrophenoxy)-1-phenylbutan-1-one is CCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-(4-nitrophenoxy)-1-phenylbutan-1-one?
The InChIKey is GMPAZGNHHXWRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-2-15(16(18)12-6-4-3-5-7-12)21-14-10-8-13(9-11-14)17(19)20/h3-11,15H,2H2,1H3.
What are the key properties of 2-(4-nitrophenoxy)-1-phenylbutan-1-one?
2-(4-nitrophenoxy)-1-phenylbutan-1-one has a molecular weight of 285.30 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-1-phenylbutan-1-one is sourced from PubChem (CID 61031389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).