4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid

C35H24F2N2O2 — CID 68933099

IUPAC4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c(/C=C/c3cccc(F)c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C35H24F2N2O2/c36-28-18-10-11-24(23-28)19-21-30-32-31(22-20-29(33(32)37)34(40)41)39(38-30)35(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H,(H,40,41)/b21-19+
InChIKeyMEQKEHQKZYMLJA-XUTLUUPISA-N
MW542.59 g/mol
LogP8.02
Rot. Bonds7

About 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid

4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid (PubChem CID 68933099) has the molecular formula C35H24F2N2O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid
PubChem CID68933099
Molecular FormulaC35H24F2N2O2
Molecular Weight542.59 g/mol
Exact Mass542.18
IUPAC Name4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c(/C=C/c3cccc(F)c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C35H24F2N2O2/c36-28-18-10-11-24(23-28)19-21-30-32-31(22-20-29(33(32)37)34(40)41)39(38-30)35(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H,(H,40,41)/b21-19+
InChIKeyMEQKEHQKZYMLJA-XUTLUUPISA-N
XLogP8.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzoic acid
CID 891860
2''-(5-Ethyl-3,4-diphenyl-pyrazol-1-yl)-biphenyl-3-carboxylic acid
CID 44441314
1-(4,4-Difluorocyclohexyl)-3-propylindazole-5-carboxylic acid
CID 168273954
1-(4,4-Difluorocyclohexyl)indazole-5-carboxylic acid
CID 168275396
US10196354, Example 1M
CID 73297001
US10196354, Example 1P
CID 73297167
3-[[4-[5-[(4-Chlorophenyl)-(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126617169
3-[[4-[5-[Bis(4-fluorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 132471061
1-Benzyl-3-(4'-hydroxycarbonyl-phenyl)-indazole
CID 10936347
3-(1-Benzylindazol-3-yl)benzoic acid
CID 11034818
4-[1-[2-(Trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid
CID 60162682
4-{[3-(4-Fluorophenyl)-1H-Indazol-5-Yl]Carbonylamino}Benzoic Acid
CID 22479878

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid?
The IUPAC name of 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid (CID 68933099) is 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid?
The canonical SMILES for 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid is O=C(O)c1ccc2c(c(/C=C/c3cccc(F)c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F.
What is the InChIKey of 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid?
The InChIKey is MEQKEHQKZYMLJA-XUTLUUPISA-N. The full InChI is InChI=1S/C35H24F2N2O2/c36-28-18-10-11-24(23-28)19-21-30-32-31(22-20-29(33(32)37)34(40)41)39(38-30)35(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H,(H,40,41)/b21-19+.
What are the key properties of 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid?
4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-tritylindazole-5-carboxylic acid is sourced from PubChem (CID 68933099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).