1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone

C17H18N2O5 — CID 3501169

IUPAC1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1COc1ccc(C)nc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O5/c1-4-23-15-8-6-13(12(3)20)9-14(15)10-24-16-7-5-11(2)18-17(16)19(21)22/h5-9H,4,10H2,1-3H3
InChIKeyDWLQUWDZDQBTGX-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.48
Rot. Bonds7

About 1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone

1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone (PubChem CID 3501169) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone
PubChem CID3501169
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1COc1ccc(C)nc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O5/c1-4-23-15-8-6-13(12(3)20)9-14(15)10-24-16-7-5-11(2)18-17(16)19(21)22/h5-9H,4,10H2,1-3H3
InChIKeyDWLQUWDZDQBTGX-UHFFFAOYSA-N
XLogP3.48
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 35796656
6-methyl-3-[(4-methylphenyl)methoxy]-2-nitropyridine
CID 2800220
(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7788899
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754
2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-1-(2,4,5-trimethylphenyl)ethanone
CID 4039175
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone
CID 82005623
1-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]ethanone
CID 83952506
1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 46484681
1-[4-ethoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60626918
1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
CID 60861705
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone (CID 3501169) is 1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone is CCOc1ccc(C(C)=O)cc1COc1ccc(C)nc1[N+](=O)[O-].
What is the InChIKey of 1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone?
The InChIKey is DWLQUWDZDQBTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-4-23-15-8-6-13(12(3)20)9-14(15)10-24-16-7-5-11(2)18-17(16)19(21)22/h5-9H,4,10H2,1-3H3.
What are the key properties of 1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone?
1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone has a molecular weight of 330.34 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]phenyl]ethanone is sourced from PubChem (CID 3501169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).