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

C27H19F3N2O3 — CID 52935035

IUPAC7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(-c4ccc(F)cc4)[nH]c23)cc1
InChIInChI=1S/C27H19F3N2O3/c1-34-25-14-24(30)23(29)13-22(25)16-5-11-20(12-6-16)35-15-17-3-2-4-21-26(17)31-32(27(21)33)19-9-7-18(28)8-10-19/h2-14,31H,15H2,1H3
InChIKeyYHHCWMFXAPBEKN-UHFFFAOYSA-N
MW476.45 g/mol
LogP5.99
Rot. Bonds6

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

7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one (PubChem CID 52935035) has the molecular formula C27H19F3N2O3 and a molecular weight of 476.45 g/mol. Its IUPAC name is 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one.

Molecular Properties

Compound Name7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one
PubChem CID52935035
Molecular FormulaC27H19F3N2O3
Molecular Weight476.45 g/mol
Exact Mass476.13
IUPAC Name7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(-c4ccc(F)cc4)[nH]c23)cc1
InChIInChI=1S/C27H19F3N2O3/c1-34-25-14-24(30)23(29)13-22(25)16-5-11-20(12-6-16)35-15-17-3-2-4-21-26(17)31-32(27(21)33)19-9-7-18(28)8-10-19/h2-14,31H,15H2,1H3
InChIKeyYHHCWMFXAPBEKN-UHFFFAOYSA-N
XLogP5.99
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.99
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-(4-fluorophenyl)-1H-indazol-3-one?
The IUPAC name of 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one (CID 52935035) is 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one.
What is the SMILES notation for 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one?
The canonical SMILES for 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one is COc1cc(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-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one?
The InChIKey is YHHCWMFXAPBEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O3/c1-34-25-14-24(30)23(29)13-22(25)16-5-11-20(12-6-16)35-15-17-3-2-4-21-26(17)31-32(27(21)33)19-9-7-18(28)8-10-19/h2-14,31H,15H2,1H3.
What are the key properties of 7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one?
7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-2-(4-fluorophenyl)-1H-indazol-3-one has a molecular weight of 476.45 g/mol, XLogP of 5.99, 6 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-(4-fluorophenyl)-1H-indazol-3-one is sourced from PubChem (CID 52935035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).