1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene

C21H25NO6 — CID 2285721

IUPAC1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
SMILESC=CCc1ccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C21H25NO6/c1-4-5-17-7-9-20(21(15-17)25-3)28-13-11-26-10-12-27-19-8-6-16(2)14-18(19)22(23)24/h4,6-9,14-15H,1,5,10-13H2,2-3H3
InChIKeyJRZBHNLJXXSMOD-UHFFFAOYSA-N
MW387.43 g/mol
LogP4.11
Rot. Bonds12

About 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene

1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene (PubChem CID 2285721) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
PubChem CID2285721
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
SMILESC=CCc1ccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C21H25NO6/c1-4-5-17-7-9-20(21(15-17)25-3)28-13-11-26-10-12-27-19-8-6-16(2)14-18(19)22(23)24/h4,6-9,14-15H,1,5,10-13H2,2-3H3
InChIKeyJRZBHNLJXXSMOD-UHFFFAOYSA-N
XLogP4.11
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
The IUPAC name of 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene (CID 2285721) is 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene is C=CCc1ccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
The InChIKey is JRZBHNLJXXSMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-5-17-7-9-20(21(15-17)25-3)28-13-11-26-10-12-27-19-8-6-16(2)14-18(19)22(23)24/h4,6-9,14-15H,1,5,10-13H2,2-3H3.
What are the key properties of 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene?
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene has a molecular weight of 387.43 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene is sourced from PubChem (CID 2285721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).