5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole

C23H26F2N2O2 — CID 58149984

IUPAC5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole
SMILESCC(C)(C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1
InChIInChI=1S/C23H26F2N2O2/c1-23(2,3)16-9-7-15(8-10-16)17-11-12-19-18(21(17)29-22(24)25)14-26-27(19)20-6-4-5-13-28-20/h7-12,14,20,22H,4-6,13H2,1-3H3
InChIKeyOVNYAODFBUVZMB-UHFFFAOYSA-N
MW400.47 g/mol
LogP6.30
Rot. Bonds4

About 5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole

5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole (PubChem CID 58149984) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole
PubChem CID58149984
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole
SMILESCC(C)(C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1
InChIInChI=1S/C23H26F2N2O2/c1-23(2,3)16-9-7-15(8-10-16)17-11-12-19-18(21(17)29-22(24)25)14-26-27(19)20-6-4-5-13-28-20/h7-12,14,20,22H,4-6,13H2,1-3H3
InChIKeyOVNYAODFBUVZMB-UHFFFAOYSA-N
XLogP6.30
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole?
The IUPAC name of 5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole (CID 58149984) is 5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole is CC(C)(C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole?
The InChIKey is OVNYAODFBUVZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c1-23(2,3)16-9-7-15(8-10-16)17-11-12-19-18(21(17)29-22(24)25)14-26-27(19)20-6-4-5-13-28-20/h7-12,14,20,22H,4-6,13H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole?
5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole has a molecular weight of 400.47 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-(difluoromethoxy)-1-(oxan-2-yl)indazole is sourced from PubChem (CID 58149984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).