4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole

C26H24F2N2O3 — CID 67151934

IUPAC4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c2cnn3C2CCCCO2)cc1
InChIInChI=1S/C26H24F2N2O3/c1-31-25-14-23(28)22(27)13-20(25)17-8-10-19(11-9-17)33-16-18-5-4-6-24-21(18)15-29-30(24)26-7-2-3-12-32-26/h4-6,8-11,13-15,26H,2-3,7,12,16H2,1H3
InChIKeyRQUBDMPXVZLOIS-UHFFFAOYSA-N
MW450.49 g/mol
LogP6.27
Rot. Bonds6

About 4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole

4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole (PubChem CID 67151934) has the molecular formula C26H24F2N2O3 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole
PubChem CID67151934
Molecular FormulaC26H24F2N2O3
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c2cnn3C2CCCCO2)cc1
InChIInChI=1S/C26H24F2N2O3/c1-31-25-14-23(28)22(27)13-20(25)17-8-10-19(11-9-17)33-16-18-5-4-6-24-21(18)15-29-30(24)26-7-2-3-12-32-26/h4-6,8-11,13-15,26H,2-3,7,12,16H2,1H3
InChIKeyRQUBDMPXVZLOIS-UHFFFAOYSA-N
XLogP6.27
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole?
The IUPAC name of 4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole (CID 67151934) is 4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole.
What is the SMILES notation for 4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole?
The canonical SMILES for 4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole is COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c2cnn3C2CCCCO2)cc1.
What is the InChIKey of 4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole?
The InChIKey is RQUBDMPXVZLOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O3/c1-31-25-14-23(28)22(27)13-20(25)17-8-10-19(11-9-17)33-16-18-5-4-6-24-21(18)15-29-30(24)26-7-2-3-12-32-26/h4-6,8-11,13-15,26H,2-3,7,12,16H2,1H3.
What are the key properties of 4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole?
4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole has a molecular weight of 450.49 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1-(oxan-2-yl)indazole is sourced from PubChem (CID 67151934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).