2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C20H20N2O4 — CID 8647892

IUPAC2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CC=C(c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O4/c1-15-13-18(7-8-19(15)22(24)25)26-14-20(23)21-11-9-17(10-12-21)16-5-3-2-4-6-16/h2-9,13H,10-12,14H2,1H3
InChIKeyGWAGYFWZMULZMC-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.60
Rot. Bonds5

About 2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 8647892) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID8647892
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CC=C(c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O4/c1-15-13-18(7-8-19(15)22(24)25)26-14-20(23)21-11-9-17(10-12-21)16-5-3-2-4-6-16/h2-9,13H,10-12,14H2,1H3
InChIKeyGWAGYFWZMULZMC-UHFFFAOYSA-N
XLogP3.60
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.60
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-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118628523
2-(2-chloro-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8587566
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-phenoxyacetate
CID 9018269
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287698
2-(4-benzoylphenoxy)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 112800392
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
CID 8978225
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
(3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide
CID 8647924
2-(3-methyl-4-nitrophenoxy)-1-(2-methylphenyl)ethanone
CID 60973116
1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 118464905
2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27190512

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 8647892) is 2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is Cc1cc(OCC(=O)N2CC=C(c3ccccc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is GWAGYFWZMULZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-15-13-18(7-8-19(15)22(24)25)26-14-20(23)21-11-9-17(10-12-21)16-5-3-2-4-6-16/h2-9,13H,10-12,14H2,1H3.
What are the key properties of 2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 352.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 8647892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).