7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one

C22H18F2N2O3 — CID 52934580

IUPAC7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C)[nH]c23)cc1
InChIInChI=1S/C22H18F2N2O3/c1-26-22(27)16-5-3-4-14(21(16)25-26)12-29-15-8-6-13(7-9-15)17-10-18(23)19(24)11-20(17)28-2/h3-11,25H,12H2,1-2H3
InChIKeyDMLIRYZFFKGTRV-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.40
Rot. Bonds5

About 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one

7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one (PubChem CID 52934580) has the molecular formula C22H18F2N2O3 and a molecular weight of 396.39 g/mol. Its IUPAC name is 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one.

Molecular Properties

Compound Name7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one
PubChem CID52934580
Molecular FormulaC22H18F2N2O3
Molecular Weight396.39 g/mol
Exact Mass396.13
IUPAC Name7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C)[nH]c23)cc1
InChIInChI=1S/C22H18F2N2O3/c1-26-22(27)16-5-3-4-14(21(16)25-26)12-29-15-8-6-13(7-9-15)17-10-18(23)19(24)11-20(17)28-2/h3-11,25H,12H2,1-2H3
InChIKeyDMLIRYZFFKGTRV-UHFFFAOYSA-N
XLogP4.40
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one?
The IUPAC name of 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one (CID 52934580) is 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one.
What is the SMILES notation for 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one?
The canonical SMILES for 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one is COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C)[nH]c23)cc1.
What is the InChIKey of 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one?
The InChIKey is DMLIRYZFFKGTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O3/c1-26-22(27)16-5-3-4-14(21(16)25-26)12-29-15-8-6-13(7-9-15)17-10-18(23)19(24)11-20(17)28-2/h3-11,25H,12H2,1-2H3.
What are the key properties of 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one?
7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one has a molecular weight of 396.39 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-methyl-1H-indazol-3-one is sourced from PubChem (CID 52934580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).