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

C32H25F3N2O4 — CID 136595948

IUPAC3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid
SMILESC/C(=N\c1cccc(-c2cccc(C(=O)O)c2)c1O)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C32H25F3N2O4/c1-17-12-18(2)14-23(13-17)37-27-16-22(32(33,34)35)10-11-25(27)28(30(37)39)19(3)36-26-9-5-8-24(29(26)38)20-6-4-7-21(15-20)31(40)41/h4-16,38-39H,1-3H3,(H,40,41)/b36-19+
InChIKeyCICWNZFBRYEAAL-ODNPBWNPSA-N
MW558.56 g/mol
LogP8.18
Rot. Bonds5

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

3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid (PubChem CID 136595948) has the molecular formula C32H25F3N2O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid
PubChem CID136595948
Molecular FormulaC32H25F3N2O4
Molecular Weight558.56 g/mol
Exact Mass558.18
IUPAC Name3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid
SMILESC/C(=N\c1cccc(-c2cccc(C(=O)O)c2)c1O)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C32H25F3N2O4/c1-17-12-18(2)14-23(13-17)37-27-16-22(32(33,34)35)10-11-25(27)28(30(37)39)19(3)36-26-9-5-8-24(29(26)38)20-6-4-7-21(15-20)31(40)41/h4-16,38-39H,1-3H3,(H,40,41)/b36-19+
InChIKeyCICWNZFBRYEAAL-ODNPBWNPSA-N
XLogP8.18
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 58.18
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-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid (CID 136595948) is 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid is C/C(=N\c1cccc(-c2cccc(C(=O)O)c2)c1O)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid?
The InChIKey is CICWNZFBRYEAAL-ODNPBWNPSA-N. The full InChI is InChI=1S/C32H25F3N2O4/c1-17-12-18(2)14-23(13-17)37-27-16-22(32(33,34)35)10-11-25(27)28(30(37)39)19(3)36-26-9-5-8-24(29(26)38)20-6-4-7-21(15-20)31(40)41/h4-16,38-39H,1-3H3,(H,40,41)/b36-19+.
What are the key properties of 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid?
3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid has a molecular weight of 558.56 g/mol, XLogP of 8.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]ethylideneamino]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 136595948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).