4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene

C16H17NO4 — CID 60772192

IUPAC4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene
SMILESCOc1ccc(COc2cc(C)cc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17NO4/c1-11-6-12(2)8-14(7-11)21-10-13-4-5-16(20-3)15(9-13)17(18)19/h4-9H,10H2,1-3H3
InChIKeyBFWMCBKRGIRHGV-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.80
Rot. Bonds5

About 4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene

4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene (PubChem CID 60772192) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene
PubChem CID60772192
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene
SMILESCOc1ccc(COc2cc(C)cc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17NO4/c1-11-6-12(2)8-14(7-11)21-10-13-4-5-16(20-3)15(9-13)17(18)19/h4-9H,10H2,1-3H3
InChIKeyBFWMCBKRGIRHGV-UHFFFAOYSA-N
XLogP3.80
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-[(4-methoxy-3-nitrophenyl)methoxy]pyridine
CID 112558634
2-(bromomethyl)-5-[(4-methoxy-3-nitrophenyl)methoxy]pyridine
CID 79790004
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743
1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene
CID 115557967
4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline
CID 62195314
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231
2-fluoro-4-[(3-fluoro-4-nitrophenoxy)methyl]-1-methoxybenzene
CID 78978484
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
4-(methoxymethyl)-1-[4-(methoxymethyl)-2-nitrophenoxy]-2-nitrobenzene
CID 174451307
2-[(4-methoxy-3-nitrophenyl)methoxy]-N-methylethanamine
CID 62336435
3-[(4-methoxy-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338048
5-[(4-methoxy-3-nitrophenoxy)methyl]-N-methylpyridin-2-amine
CID 103202259

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene?
The IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene (CID 60772192) is 4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene.
What is the SMILES notation for 4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene?
The canonical SMILES for 4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene is COc1ccc(COc2cc(C)cc(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene?
The InChIKey is BFWMCBKRGIRHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-6-12(2)8-14(7-11)21-10-13-4-5-16(20-3)15(9-13)17(18)19/h4-9H,10H2,1-3H3.
What are the key properties of 4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene?
4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene has a molecular weight of 287.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene is sourced from PubChem (CID 60772192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).