4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene

C16H17NO5 — CID 55327751

IUPAC4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
SMILESCOc1ccc(OCCOc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17NO5/c1-12-3-5-13(6-4-12)21-9-10-22-16-8-7-14(20-2)11-15(16)17(18)19/h3-8,11H,9-10H2,1-2H3
InChIKeyVSOIVDDMRUEMLG-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.37
Rot. Bonds7

About 4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene

4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene (PubChem CID 55327751) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene.

Molecular Properties

Compound Name4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
PubChem CID55327751
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
SMILESCOc1ccc(OCCOc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17NO5/c1-12-3-5-13(6-4-12)21-9-10-22-16-8-7-14(20-2)11-15(16)17(18)19/h3-8,11H,9-10H2,1-2H3
InChIKeyVSOIVDDMRUEMLG-UHFFFAOYSA-N
XLogP3.37
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2284165
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
N-ethyl-2-(4-methoxy-2-nitrophenoxy)ethanamine
CID 29015980
1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
CID 57220439
1-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
4-[(4-methoxy-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666676
4-(4-methoxy-2-nitrophenoxy)-N-(2,4,6-trimethylphenyl)butanamide
CID 8537580
2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65494076
[4-[(4-methoxy-2-nitrophenoxy)methyl]phenyl]methanol
CID 110005212
4-[2-(2-chloroethoxy)ethoxy]-1-methoxy-2-nitrobenzene
CID 103201593
1-[(4-methoxy-2-nitrophenoxy)methyl]cyclohexan-1-amine
CID 64572751

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene?
The IUPAC name of 4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene (CID 55327751) is 4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene.
What is the SMILES notation for 4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene?
The canonical SMILES for 4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene is COc1ccc(OCCOc2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene?
The InChIKey is VSOIVDDMRUEMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-12-3-5-13(6-4-12)21-9-10-22-16-8-7-14(20-2)11-15(16)17(18)19/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene?
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene has a molecular weight of 303.31 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene is sourced from PubChem (CID 55327751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).