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

C27H19F3N2O2 — CID 52935034

IUPAC7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one
SMILESCc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(-c4ccc(F)cc4)[nH]c23)cc1
InChIInChI=1S/C27H19F3N2O2/c1-16-13-24(29)25(30)14-23(16)17-5-11-21(12-6-17)34-15-18-3-2-4-22-26(18)31-32(27(22)33)20-9-7-19(28)8-10-20/h2-14,31H,15H2,1H3
InChIKeyHPNQFEIMSRHWJK-UHFFFAOYSA-N
MW460.46 g/mol
LogP6.29
Rot. Bonds5

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

7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one (PubChem CID 52935034) has the molecular formula C27H19F3N2O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one.

Molecular Properties

Compound Name7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one
PubChem CID52935034
Molecular FormulaC27H19F3N2O2
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Name7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one
SMILESCc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(-c4ccc(F)cc4)[nH]c23)cc1
InChIInChI=1S/C27H19F3N2O2/c1-16-13-24(29)25(30)14-23(16)17-5-11-21(12-6-17)34-15-18-3-2-4-22-26(18)31-32(27(22)33)20-9-7-19(28)8-10-20/h2-14,31H,15H2,1H3
InChIKeyHPNQFEIMSRHWJK-UHFFFAOYSA-N
XLogP6.29
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one?
The IUPAC name of 7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one (CID 52935034) is 7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one.
What is the SMILES notation for 7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one?
The canonical SMILES for 7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one is Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(-c4ccc(F)cc4)[nH]c23)cc1.
What is the InChIKey of 7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one?
The InChIKey is HPNQFEIMSRHWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O2/c1-16-13-24(29)25(30)14-23(16)17-5-11-21(12-6-17)34-15-18-3-2-4-22-26(18)31-32(27(22)33)20-9-7-19(28)8-10-20/h2-14,31H,15H2,1H3.
What are the key properties of 7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one?
7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one has a molecular weight of 460.46 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4,5-difluoro-2-methylphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one is sourced from PubChem (CID 52935034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).