[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate

C18H16F2N2O4 — CID 89303281

IUPAC[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(OC(=O)O)cc21
InChIInChI=1S/C18H16F2N2O4/c1-10(2)9-22-14-7-17(26-18(23)24)16(5-11(14)8-21-22)25-15-4-3-12(19)6-13(15)20/h3-8,10H,9H2,1-2H3,(H,23,24)
InChIKeyVNQBPLDJLNVHHB-UHFFFAOYSA-N
MW362.33 g/mol
LogP4.82
Rot. Bonds5

About [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate

[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate (PubChem CID 89303281) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate
PubChem CID89303281
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC Name[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(OC(=O)O)cc21
InChIInChI=1S/C18H16F2N2O4/c1-10(2)9-22-14-7-17(26-18(23)24)16(5-11(14)8-21-22)25-15-4-3-12(19)6-13(15)20/h3-8,10H,9H2,1-2H3,(H,23,24)
InChIKeyVNQBPLDJLNVHHB-UHFFFAOYSA-N
XLogP4.82
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate?
The IUPAC name of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate (CID 89303281) is [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate.
What is the SMILES notation for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate?
The canonical SMILES for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate is CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(OC(=O)O)cc21.
What is the InChIKey of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate?
The InChIKey is VNQBPLDJLNVHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c1-10(2)9-22-14-7-17(26-18(23)24)16(5-11(14)8-21-22)25-15-4-3-12(19)6-13(15)20/h3-8,10H,9H2,1-2H3,(H,23,24).
What are the key properties of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate?
[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate has a molecular weight of 362.33 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] hydrogen carbonate is sourced from PubChem (CID 89303281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).