2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone

C17H17NO4 — CID 52888465

IUPAC2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17NO4/c1-2-3-13-4-6-14(7-5-13)17(19)12-22-16-10-8-15(9-11-16)18(20)21/h4-11H,2-3,12H2,1H3
InChIKeyDDRJOQCGDGSVAL-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.81
Rot. Bonds7

About 2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone

2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone (PubChem CID 52888465) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
PubChem CID52888465
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17NO4/c1-2-3-13-4-6-14(7-5-13)17(19)12-22-16-10-8-15(9-11-16)18(20)21/h4-11H,2-3,12H2,1H3
InChIKeyDDRJOQCGDGSVAL-UHFFFAOYSA-N
XLogP3.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.81
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

4-[4-[2-oxo-2-(4-propylphenyl)ethoxy]phenyl]benzonitrile
CID 7670213
ethane;1-nitro-4-propylbenzene
CID 123575523
2-(3,4-dimethylphenoxy)-1-(4-propylphenyl)ethanone
CID 43412300
[4-[2-(4-nitrophenoxy)acetyl]phenyl]urea
CID 32580686
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
2-(3,5-dichlorophenoxy)-1-(4-propylphenyl)ethanone
CID 60623922
2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone
CID 60623975
N-(4-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 9395370
4-ethyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 78780603
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
N-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-nitrobenzamide
CID 19644971

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone?
The IUPAC name of 2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone (CID 52888465) is 2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone.
What is the SMILES notation for 2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone?
The canonical SMILES for 2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone is CCCc1ccc(C(=O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone?
The InChIKey is DDRJOQCGDGSVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-3-13-4-6-14(7-5-13)17(19)12-22-16-10-8-15(9-11-16)18(20)21/h4-11H,2-3,12H2,1H3.
What are the key properties of 2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone?
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone has a molecular weight of 299.33 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone is sourced from PubChem (CID 52888465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).