2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane

C16H15NO6 — CID 141174842

IUPAC2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane
SMILESCOc1cc(C2OCCO2)ccc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO6/c1-20-15-9-11(16-21-7-8-22-16)5-6-14(15)23-13-4-2-3-12(10-13)17(18)19/h2-6,9-10,16H,7-8H2,1H3
InChIKeyVWKHZAREOSCQFL-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.44
Rot. Bonds5

About 2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane

2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane (PubChem CID 141174842) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane
PubChem CID141174842
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane
SMILESCOc1cc(C2OCCO2)ccc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO6/c1-20-15-9-11(16-21-7-8-22-16)5-6-14(15)23-13-4-2-3-12(10-13)17(18)19/h2-6,9-10,16H,7-8H2,1H3
InChIKeyVWKHZAREOSCQFL-UHFFFAOYSA-N
XLogP3.44
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.44
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-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
3,5-bis(2-methoxy-4-nitrophenoxy)aniline
CID 87090189
4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 4225229
(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
CID 786807
1-[2-(3-nitrophenoxy)phenyl]ethanol
CID 54915432
[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461
2-(3-methoxy-4-phenylphenyl)-1,3-dioxolane
CID 170874319
2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane
CID 177352354
N,N-dimethyl-1-[2-(3-nitrophenoxy)phenyl]methanamine
CID 132578102
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one
CID 53243843
1-[2-fluoro-6-(3-nitrophenoxy)phenyl]ethanol
CID 61032421

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane?
The IUPAC name of 2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane (CID 141174842) is 2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane is COc1cc(C2OCCO2)ccc1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane?
The InChIKey is VWKHZAREOSCQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-20-15-9-11(16-21-7-8-22-16)5-6-14(15)23-13-4-2-3-12(10-13)17(18)19/h2-6,9-10,16H,7-8H2,1H3.
What are the key properties of 2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane?
2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane has a molecular weight of 317.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane is sourced from PubChem (CID 141174842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).