4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid

C27H23FN2O3 — CID 22480234

IUPAC4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc3c(c2)c(-c2ccc(F)cc2)nn3C2CCCCO2)cc1
InChIInChI=1S/C27H23FN2O3/c28-22-13-11-20(12-14-22)26-23-17-19(5-4-18-6-9-21(10-7-18)27(31)32)8-15-24(23)30(29-26)25-3-1-2-16-33-25/h4-15,17,25H,1-3,16H2,(H,31,32)/b5-4+
InChIKeyLIIBGUDTONENMI-SNAWJCMRSA-N
MW442.49 g/mol
LogP6.41
Rot. Bonds5

About 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid

4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid (PubChem CID 22480234) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid
PubChem CID22480234
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc3c(c2)c(-c2ccc(F)cc2)nn3C2CCCCO2)cc1
InChIInChI=1S/C27H23FN2O3/c28-22-13-11-20(12-14-22)26-23-17-19(5-4-18-6-9-21(10-7-18)27(31)32)8-15-24(23)30(29-26)25-3-1-2-16-33-25/h4-15,17,25H,1-3,16H2,(H,31,32)/b5-4+
InChIKeyLIIBGUDTONENMI-SNAWJCMRSA-N
XLogP6.41
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole
CID 22480208
3-[(4-fluorophenyl)methyl]-1-(oxan-2-yl)-5-[(E)-2-phenylethenyl]indazole
CID 69454397
2-fluoro-5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]benzoic acid
CID 166835900
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269
6-(4-fluorophenyl)-1-(oxan-2-yl)indazole-4-carboxylic acid
CID 162677646
3-(4-chlorophenyl)-1-(oxan-2-yl)indazole-5-carbonitrile
CID 22480117
1-(oxan-2-yl)-3-[6-(pyrrolidine-1-carbonyl)naphthalen-2-yl]indazole-5-carbonitrile
CID 68908077
N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide
CID 22479758
(E)-3-[4-[[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]prop-2-enoic acid
CID 175137106
3-chloro-5-ethenyl-1-(oxan-2-yl)indazole
CID 176887222
5-bromo-1-(oxan-2-yl)-3-[(E)-2-phenylethenyl]indazole
CID 156792609
2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid
CID 165127799

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid (CID 22480234) is 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2ccc3c(c2)c(-c2ccc(F)cc2)nn3C2CCCCO2)cc1.
What is the InChIKey of 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid?
The InChIKey is LIIBGUDTONENMI-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H23FN2O3/c28-22-13-11-20(12-14-22)26-23-17-19(5-4-18-6-9-21(10-7-18)27(31)32)8-15-24(23)30(29-26)25-3-1-2-16-33-25/h4-15,17,25H,1-3,16H2,(H,31,32)/b5-4+.
What are the key properties of 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid?
4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid has a molecular weight of 442.49 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid is sourced from PubChem (CID 22480234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).