1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one

C20H18N2O4 — CID 158727588

IUPAC1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(CCOc2ccc([N+](=O)[O-])c3ccccc23)ccn1
InChIInChI=1S/C20H18N2O4/c1-14(23)12-16-13-15(8-10-21-16)9-11-26-20-7-6-19(22(24)25)17-4-2-3-5-18(17)20/h2-8,10,13H,9,11-12H2,1H3
InChIKeyUVHXAFSEKCHGRX-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.90
Rot. Bonds7

About 1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one

1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one (PubChem CID 158727588) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one
PubChem CID158727588
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(CCOc2ccc([N+](=O)[O-])c3ccccc23)ccn1
InChIInChI=1S/C20H18N2O4/c1-14(23)12-16-13-15(8-10-21-16)9-11-26-20-7-6-19(22(24)25)17-4-2-3-5-18(17)20/h2-8,10,13H,9,11-12H2,1H3
InChIKeyUVHXAFSEKCHGRX-UHFFFAOYSA-N
XLogP3.90
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
CID 63691549
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
1-methoxy-3-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]propan-2-one
CID 157261664
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149
N-ethyl-3-(4-nitronaphthalen-1-yl)oxypropan-1-amine
CID 63691870
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine
CID 60891665
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one (CID 158727588) is 1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(CCOc2ccc([N+](=O)[O-])c3ccccc23)ccn1.
What is the InChIKey of 1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one?
The InChIKey is UVHXAFSEKCHGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-14(23)12-16-13-15(8-10-21-16)9-11-26-20-7-6-19(22(24)25)17-4-2-3-5-18(17)20/h2-8,10,13H,9,11-12H2,1H3.
What are the key properties of 1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one?
1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one has a molecular weight of 350.37 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 158727588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).