2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate

C19H17F3N2O4 — CID 134929478

IUPAC2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate
SMILESC=CCc1ccc(Oc2cc(C)ccc2[N+]#N)c(OC)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H17N2O2.C2HF3O2/c1-4-5-13-7-9-15(17(11-13)20-3)21-16-10-12(2)6-8-14(16)19-18;3-2(4,5)1(6)7/h4,6-11H,1,5H2,2-3H3;(H,6,7)/q+1;/p-1
InChIKeyFNLHPGCMCREBDE-UHFFFAOYSA-M
MW394.35 g/mol
LogP4.31
Rot. Bonds5

About 2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate

2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate (PubChem CID 134929478) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate
PubChem CID134929478
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate
SMILESC=CCc1ccc(Oc2cc(C)ccc2[N+]#N)c(OC)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H17N2O2.C2HF3O2/c1-4-5-13-7-9-15(17(11-13)20-3)21-16-10-12(2)6-8-14(16)19-18;3-2(4,5)1(6)7/h4,6-11H,1,5H2,2-3H3;(H,6,7)/q+1;/p-1
InChIKeyFNLHPGCMCREBDE-UHFFFAOYSA-M
XLogP4.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenoxy)-2-methoxy-4-prop-2-enylbenzene
CID 67892589
2-methoxy-1-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-prop-2-enylbenzene
CID 2283169
1,2-dimethoxy-3-(2-methoxy-4-prop-2-enylphenoxy)-5-prop-2-enylbenzene
CID 122178034
1-[3-(2-chloro-4-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene
CID 2282941
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
N-(2-methoxy-5-methylphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26216393
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
chloromethyl (2-methoxy-4-prop-2-enylphenyl) carbonate
CID 88995763
(2-methoxy-4-prop-2-enylphenyl) formate
CID 24835
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
CID 93483199

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate?
The IUPAC name of 2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate (CID 134929478) is 2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate is C=CCc1ccc(Oc2cc(C)ccc2[N+]#N)c(OC)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate?
The InChIKey is FNLHPGCMCREBDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N2O2.C2HF3O2/c1-4-5-13-7-9-15(17(11-13)20-3)21-16-10-12(2)6-8-14(16)19-18;3-2(4,5)1(6)7/h4,6-11H,1,5H2,2-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of 2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate?
2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate has a molecular weight of 394.35 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-prop-2-enylphenoxy)-4-methylbenzenediazonium;2,2,2-trifluoroacetate is sourced from PubChem (CID 134929478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).