3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid

C31H23F3N2O4 — CID 135796793

IUPAC3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid
SMILESCc1cc(C)cc(-n2c(O)c(/C=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C31H23F3N2O4/c1-17-11-18(2)13-22(12-17)36-27-15-21(31(32,33)34)9-10-24(27)25(29(36)38)16-35-26-8-4-7-23(28(26)37)19-5-3-6-20(14-19)30(39)40/h3-16,37-38H,1-2H3,(H,39,40)/b35-16+
InChIKeySALQQNGRGLXDRR-QNVXDBMFSA-N
MW544.53 g/mol
LogP7.79
Rot. Bonds5

About 3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid

3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid (PubChem CID 135796793) has the molecular formula C31H23F3N2O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is 3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid
PubChem CID135796793
Molecular FormulaC31H23F3N2O4
Molecular Weight544.53 g/mol
Exact Mass544.16
IUPAC Name3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid
SMILESCc1cc(C)cc(-n2c(O)c(/C=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C31H23F3N2O4/c1-17-11-18(2)13-22(12-17)36-27-15-21(31(32,33)34)9-10-24(27)25(29(36)38)16-35-26-8-4-7-23(28(26)37)19-5-3-6-20(14-19)30(39)40/h3-16,37-38H,1-2H3,(H,39,40)/b35-16+
InChIKeySALQQNGRGLXDRR-QNVXDBMFSA-N
XLogP7.79
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid (CID 135796793) is 3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid is Cc1cc(C)cc(-n2c(O)c(/C=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c3ccc(C(F)(F)F)cc32)c1.
What is the InChIKey of 3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid?
The InChIKey is SALQQNGRGLXDRR-QNVXDBMFSA-N. The full InChI is InChI=1S/C31H23F3N2O4/c1-17-11-18(2)13-22(12-17)36-27-15-21(31(32,33)34)9-10-24(27)25(29(36)38)16-35-26-8-4-7-23(28(26)37)19-5-3-6-20(14-19)30(39)40/h3-16,37-38H,1-2H3,(H,39,40)/b35-16+.
What are the key properties of 3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid?
3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid has a molecular weight of 544.53 g/mol, XLogP of 7.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135796793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).