1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

C21H12F4N4O5 — CID 10322735

IUPAC1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESN#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)cc2)cc[n+]1[O-]
InChIInChI=1S/C21H12F4N4O5/c22-20(23)17-9-13(3-6-18(17)33-21(24,25)34-20)28-19(30)27-12-1-4-15(5-2-12)32-16-7-8-29(31)14(10-16)11-26/h1-10H,(H2,27,28,30)
InChIKeyIMNUEROGGQJKLU-UHFFFAOYSA-N
MW476.34 g/mol
LogP4.64
Rot. Bonds4

About 1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (PubChem CID 10322735) has the molecular formula C21H12F4N4O5 and a molecular weight of 476.34 g/mol. Its IUPAC name is 1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
PubChem CID10322735
Molecular FormulaC21H12F4N4O5
Molecular Weight476.34 g/mol
Exact Mass476.07
IUPAC Name1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESN#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)cc2)cc[n+]1[O-]
InChIInChI=1S/C21H12F4N4O5/c22-20(23)17-9-13(3-6-18(17)33-21(24,25)34-20)28-19(30)27-12-1-4-15(5-2-12)32-16-7-8-29(31)14(10-16)11-26/h1-10H,(H2,27,28,30)
InChIKeyIMNUEROGGQJKLU-UHFFFAOYSA-N
XLogP4.64
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-(Pyridin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15942672
1-[4-(3-Cyanoquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 172460049
1-[4-(2-Methylpyridin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 9800382
1-[4-[(2-Cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-naphthalen-2-ylurea
CID 9978173
1-[4-(2-Cyanopyridin-4-yl)oxy-3-methylphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 9982332
1-[4-(2-Cyanopyridin-4-yl)oxy-3-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 9982502
1-[4-(2-Cyano-1-oxidopyridin-1-ium-4-yl)oxy-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 9983195
1-[3-Chloro-4-(2-cyanopyridin-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 10005958
N-{4-[(2-cyanopyridin-4-yl)oxy]-2,6-difluorophenyl}-N'-(2,2,4,4-tetra-fluoro-4H-1,3-benzodioxin-6-yl)urea
CID 10006002
1-[4-(2-Cyanopyridin-4-yl)oxy-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea
CID 10029873
1-[4-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)pyridin-4-yl]oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 10052342
1-[4-(2-Cyanopyridin-4-yl)oxy-2,3-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 10074526

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The IUPAC name of 1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (CID 10322735) is 1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)cc2)cc[n+]1[O-].
What is the InChIKey of 1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The InChIKey is IMNUEROGGQJKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N4O5/c22-20(23)17-9-13(3-6-18(17)33-21(24,25)34-20)28-19(30)27-12-1-4-15(5-2-12)32-16-7-8-29(31)14(10-16)11-26/h1-10H,(H2,27,28,30).
What are the key properties of 1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea has a molecular weight of 476.34 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyano-1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is sourced from PubChem (CID 10322735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).