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

C18H21NO6 — CID 2284551

IUPAC1-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
SMILESCOc1ccccc1OCCOCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21NO6/c1-14-7-8-16(15(13-14)19(20)21)24-11-9-23-10-12-25-18-6-4-3-5-17(18)22-2/h3-8,13H,9-12H2,1-2H3
InChIKeyDNIHRFBTSGQZKU-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.39
Rot. Bonds10

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

1-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene (PubChem CID 2284551) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
PubChem CID2284551
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name1-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
SMILESCOc1ccccc1OCCOCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21NO6/c1-14-7-8-16(15(13-14)19(20)21)24-11-9-23-10-12-25-18-6-4-3-5-17(18)22-2/h3-8,13H,9-12H2,1-2H3
InChIKeyDNIHRFBTSGQZKU-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-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
The IUPAC name of 1-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene (CID 2284551) is 1-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene is COc1ccccc1OCCOCCOc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
The InChIKey is DNIHRFBTSGQZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-14-7-8-16(15(13-14)19(20)21)24-11-9-23-10-12-25-18-6-4-3-5-17(18)22-2/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
1-[2-[2-(2-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-(2-methoxyphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene is sourced from PubChem (CID 2284551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).