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

C17H19NO5 — CID 2284165

IUPAC1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
SMILESCOc1cccc(OCCCOc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19NO5/c1-13-7-8-17(16(11-13)18(19)20)23-10-4-9-22-15-6-3-5-14(12-15)21-2/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyICXVYNQYTHEFHO-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.76
Rot. Bonds8

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

1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene (PubChem CID 2284165) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
PubChem CID2284165
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
SMILESCOc1cccc(OCCCOc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19NO5/c1-13-7-8-17(16(11-13)18(19)20)23-10-4-9-22-15-6-3-5-14(12-15)21-2/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyICXVYNQYTHEFHO-UHFFFAOYSA-N
XLogP3.76
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.76
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

1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
CID 2283370
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
CID 112781476
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
2-chloro-1-[2-(3-methoxyphenoxy)ethoxy]-4-methylbenzene
CID 2898830
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2299609
5-methoxy-2-[3-(3-methylphenoxy)propoxy]aniline
CID 82097157
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene?
The IUPAC name of 1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene (CID 2284165) is 1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene is COc1cccc(OCCCOc2ccc(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene?
The InChIKey is ICXVYNQYTHEFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-13-7-8-17(16(11-13)18(19)20)23-10-4-9-22-15-6-3-5-14(12-15)21-2/h3,5-8,11-12H,4,9-10H2,1-2H3.
What are the key properties of 1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene?
1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene has a molecular weight of 317.34 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene is sourced from PubChem (CID 2284165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).