1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene

C18H21NO6 — CID 2283370

IUPAC1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
SMILESCOc1cccc(OC)c1OCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21NO6/c1-13-8-9-15(14(12-13)19(20)21)24-10-5-11-25-18-16(22-2)6-4-7-17(18)23-3/h4,6-9,12H,5,10-11H2,1-3H3
InChIKeySVZLQGAOTLEZNR-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.77
Rot. Bonds9

About 1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene

1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene (PubChem CID 2283370) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene.

Molecular Properties

Compound Name1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
PubChem CID2283370
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
SMILESCOc1cccc(OC)c1OCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21NO6/c1-13-8-9-15(14(12-13)19(20)21)24-10-5-11-25-18-16(22-2)6-4-7-17(18)23-3/h4,6-9,12H,5,10-11H2,1-3H3
InChIKeySVZLQGAOTLEZNR-UHFFFAOYSA-N
XLogP3.77
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.77
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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Related Compounds

1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2284165
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
1-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2299609
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2296570
4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium
CID 2296968
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
CID 57398735
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene?
The IUPAC name of 1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene (CID 2283370) is 1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene.
What is the SMILES notation for 1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene?
The canonical SMILES for 1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene is COc1cccc(OC)c1OCCCOc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene?
The InChIKey is SVZLQGAOTLEZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-13-8-9-15(14(12-13)19(20)21)24-10-5-11-25-18-16(22-2)6-4-7-17(18)23-3/h4,6-9,12H,5,10-11H2,1-3H3.
What are the key properties of 1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene?
1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene has a molecular weight of 347.37 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene is sourced from PubChem (CID 2283370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).