1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene

C18H21NO5 — CID 2285595

IUPAC1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
SMILESCCOc1ccccc1OCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21NO5/c1-3-22-17-7-4-5-8-18(17)24-12-6-11-23-16-10-9-14(2)13-15(16)19(20)21/h4-5,7-10,13H,3,6,11-12H2,1-2H3
InChIKeyFAALKWLGPRJOQC-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.15
Rot. Bonds9

About 1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene

1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene (PubChem CID 2285595) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
PubChem CID2285595
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
SMILESCCOc1ccccc1OCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21NO5/c1-3-22-17-7-4-5-8-18(17)24-12-6-11-23-16-10-9-14(2)13-15(16)19(20)21/h4-5,7-10,13H,3,6,11-12H2,1-2H3
InChIKeyFAALKWLGPRJOQC-UHFFFAOYSA-N
XLogP4.15
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.15
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'}

Analyze 1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
CID 2283370
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2284165
(2S)-N-(2-ethoxyphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941253
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
1-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2296570
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
CID 57398735

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene?
The IUPAC name of 1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene (CID 2285595) is 1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene is CCOc1ccccc1OCCCOc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene?
The InChIKey is FAALKWLGPRJOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-22-17-7-4-5-8-18(17)24-12-6-11-23-16-10-9-14(2)13-15(16)19(20)21/h4-5,7-10,13H,3,6,11-12H2,1-2H3.
What are the key properties of 1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene?
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene has a molecular weight of 331.37 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene is sourced from PubChem (CID 2285595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).