3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid

C31H24F3N3O4 — CID 135508156

IUPAC3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid
SMILESCCCc1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C31H24F3N3O4/c1-2-5-18-10-13-22(14-11-18)37-26-15-12-21(31(32,33)34)17-24(26)27(29(37)39)36-35-25-9-4-8-23(28(25)38)19-6-3-7-20(16-19)30(40)41/h3-4,6-17,38-39H,2,5H2,1H3,(H,40,41)/b36-35+
InChIKeyNFXJWOOHPYQUOR-ULDVOPSXSA-N
MW559.54 g/mol
LogP8.79
Rot. Bonds7

About 3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid

3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid (PubChem CID 135508156) has the molecular formula C31H24F3N3O4 and a molecular weight of 559.54 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid
PubChem CID135508156
Molecular FormulaC31H24F3N3O4
Molecular Weight559.54 g/mol
Exact Mass559.17
IUPAC Name3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid
SMILESCCCc1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C31H24F3N3O4/c1-2-5-18-10-13-22(14-11-18)37-26-15-12-21(31(32,33)34)17-24(26)27(29(37)39)36-35-25-9-4-8-23(28(25)38)19-6-3-7-20(16-19)30(40)41/h3-4,6-17,38-39H,2,5H2,1H3,(H,40,41)/b36-35+
InChIKeyNFXJWOOHPYQUOR-ULDVOPSXSA-N
XLogP8.79
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)indol-3-yl]diazenyl]phenyl]benzoic acid
CID 135424708
3-[3-[[5-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyindol-3-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135438399
3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135424907
3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid
CID 136595948
3-[2-hydroxy-3-[[3-(methylsulfanylmethyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135779901
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
3-[(3-bromo-2-hydroxyphenyl)diazenyl]-1-(3,5-dimethylphenyl)-6-(trifluoromethyl)indol-2-ol
CID 135886415
3-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]iminomethyl]-5-fluoro-2-hydroxyindol-1-yl]benzoic acid
CID 135796839
4-[3-[2-hydroxy-1-propyl-3-[[3-(trifluoromethyl)phenyl]carbamoyldiazenyl]indol-5-yl]sulfanylpropyl]benzoic acid
CID 135428216
2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid
CID 135796773
5-methyl-9-[4-(trifluoromethyl)phenyl]carbazole-3-carboxylic acid
CID 162680935
3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
CID 67185817

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid (CID 135508156) is 3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid is CCCc1ccc(-n2c(O)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid?
The InChIKey is NFXJWOOHPYQUOR-ULDVOPSXSA-N. The full InChI is InChI=1S/C31H24F3N3O4/c1-2-5-18-10-13-22(14-11-18)37-26-15-12-21(31(32,33)34)17-24(26)27(29(37)39)36-35-25-9-4-8-23(28(25)38)19-6-3-7-20(16-19)30(40)41/h3-4,6-17,38-39H,2,5H2,1H3,(H,40,41)/b36-35+.
What are the key properties of 3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid?
3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid has a molecular weight of 559.54 g/mol, XLogP of 8.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[2-hydroxy-1-(4-propylphenyl)-5-(trifluoromethyl)indol-3-yl]diazenyl]phenyl]benzoic acid is sourced from PubChem (CID 135508156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).