[2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone

C17H15NO6 — CID 7003958

IUPAC[2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone
SMILESCOCOc1ccccc1C(=O)[C@H]1O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6/c1-22-10-23-14-5-3-2-4-13(14)15(19)17-16(24-17)11-6-8-12(9-7-11)18(20)21/h2-9,16-17H,10H2,1H3/t16-,17+/m0/s1
InChIKeyWMGSAHVWIFUGFW-DLBZAZTESA-N
MW329.31 g/mol
LogP2.90
Rot. Bonds7

About [2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone

[2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone (PubChem CID 7003958) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is [2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name[2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone
PubChem CID7003958
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name[2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone
SMILESCOCOc1ccccc1C(=O)[C@H]1O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO6/c1-22-10-23-14-5-3-2-4-13(14)15(19)17-16(24-17)11-6-8-12(9-7-11)18(20)21/h2-9,16-17H,10H2,1H3/t16-,17+/m0/s1
InChIKeyWMGSAHVWIFUGFW-DLBZAZTESA-N
XLogP2.90
TPSA91.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 6917438
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
4-[(2S,3R)-3-(2-phenylmethoxybenzoyl)oxiran-2-yl]benzoate
CID 7036125
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 14539344
[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 26985531
(2-phenylmethoxyphenyl)-[3-(4-propan-2-ylphenyl)oxiran-2-yl]methanone
CID 2780997
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 7036135
3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 141130762
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
[(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
CID 139705870
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The IUPAC name of [2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone (CID 7003958) is [2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone.
What is the SMILES notation for [2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The canonical SMILES for [2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone is COCOc1ccccc1C(=O)[C@H]1O[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The InChIKey is WMGSAHVWIFUGFW-DLBZAZTESA-N. The full InChI is InChI=1S/C17H15NO6/c1-22-10-23-14-5-3-2-4-13(14)15(19)17-16(24-17)11-6-8-12(9-7-11)18(20)21/h2-9,16-17H,10H2,1H3/t16-,17+/m0/s1.
What are the key properties of [2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
[2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone has a molecular weight of 329.31 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 7003958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).