1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene

C18H21NO6 — CID 2285732

IUPAC1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
SMILESCOc1cccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H21NO6/c1-14-6-7-18(17(12-14)19(20)21)25-11-9-23-8-10-24-16-5-3-4-15(13-16)22-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyFHAUFHNVYOGJQG-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.39
Rot. Bonds10

About 1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene

1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene (PubChem CID 2285732) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
PubChem CID2285732
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
SMILESCOc1cccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H21NO6/c1-14-6-7-18(17(12-14)19(20)21)25-11-9-23-8-10-24-16-5-3-4-15(13-16)22-2/h3-7,12-13H,8-11H2,1-2H3
InChIKeyFHAUFHNVYOGJQG-UHFFFAOYSA-N
XLogP3.39
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
The IUPAC name of 1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene (CID 2285732) is 1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene is COc1cccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
The InChIKey is FHAUFHNVYOGJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-14-6-7-18(17(12-14)19(20)21)25-11-9-23-8-10-24-16-5-3-4-15(13-16)22-2/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene has a molecular weight of 347.37 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene is sourced from PubChem (CID 2285732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).