(2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate

C19H14Cl3FN2O3 — CID 170974151

IUPAC(2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(F)c2nn(C3CCCCO3)cc12
InChIInChI=1S/C19H14Cl3FN2O3/c20-10-7-13(21)18(14(22)8-10)28-19(26)11-4-5-15(23)17-12(11)9-25(24-17)16-3-1-2-6-27-16/h4-5,7-9,16H,1-3,6H2
InChIKeyZLSKYDNNNRRRIY-UHFFFAOYSA-N
MW443.69 g/mol
LogP6.05
Rot. Bonds3

About (2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate

(2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate (PubChem CID 170974151) has the molecular formula C19H14Cl3FN2O3 and a molecular weight of 443.69 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate
PubChem CID170974151
Molecular FormulaC19H14Cl3FN2O3
Molecular Weight443.69 g/mol
Exact Mass442.01
IUPAC Name(2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(F)c2nn(C3CCCCO3)cc12
InChIInChI=1S/C19H14Cl3FN2O3/c20-10-7-13(21)18(14(22)8-10)28-19(26)11-4-5-15(23)17-12(11)9-25(24-17)16-3-1-2-6-27-16/h4-5,7-9,16H,1-3,6H2
InChIKeyZLSKYDNNNRRRIY-UHFFFAOYSA-N
XLogP6.05
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.69
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate (CID 170974151) is (2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate is O=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(F)c2nn(C3CCCCO3)cc12.
What is the InChIKey of (2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate?
The InChIKey is ZLSKYDNNNRRRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3FN2O3/c20-10-7-13(21)18(14(22)8-10)28-19(26)11-4-5-15(23)17-12(11)9-25(24-17)16-3-1-2-6-27-16/h4-5,7-9,16H,1-3,6H2.
What are the key properties of (2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate?
(2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate has a molecular weight of 443.69 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate is sourced from PubChem (CID 170974151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).