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

C18H17NO7 — CID 6917438

IUPAC[4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone
SMILESCOCOc1cc(OC)ccc1C(=O)[C@@H]1O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17NO7/c1-23-10-25-15-9-13(24-2)7-8-14(15)16(20)18-17(26-18)11-3-5-12(6-4-11)19(21)22/h3-9,17-18H,10H2,1-2H3/t17-,18-/m0/s1
InChIKeyJZABNGXPZXWWLW-ROUUACIJSA-N
MW359.33 g/mol
LogP2.91
Rot. Bonds8

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

[4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone (PubChem CID 6917438) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is [4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone
PubChem CID6917438
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name[4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone
SMILESCOCOc1cc(OC)ccc1C(=O)[C@@H]1O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17NO7/c1-23-10-25-15-9-13(24-2)7-8-14(15)16(20)18-17(26-18)11-3-5-12(6-4-11)19(21)22/h3-9,17-18H,10H2,1-2H3/t17-,18-/m0/s1
InChIKeyJZABNGXPZXWWLW-ROUUACIJSA-N
XLogP2.91
TPSA100.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 7003958
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 14539344
(5-methoxy-2-phenylmethoxyphenyl)-[(2R,3R)-3-phenyloxiran-2-yl]methanone
CID 7036097
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone
CID 135881392
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The IUPAC name of [4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone (CID 6917438) is [4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone.
What is the SMILES notation for [4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The canonical SMILES for [4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone is COCOc1cc(OC)ccc1C(=O)[C@@H]1O[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The InChIKey is JZABNGXPZXWWLW-ROUUACIJSA-N. The full InChI is InChI=1S/C18H17NO7/c1-23-10-25-15-9-13(24-2)7-8-14(15)16(20)18-17(26-18)11-3-5-12(6-4-11)19(21)22/h3-9,17-18H,10H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
[4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone has a molecular weight of 359.33 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 6917438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).