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

C34H29F3N2O4 — CID 135796795

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

2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid (PubChem CID 135796795) has the molecular formula C34H29F3N2O4 and a molecular weight of 586.61 g/mol. Its IUPAC name is 2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 135796795
• Molecular Formula: C34H29F3N2O4
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.21
• IUPAC Name: 2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid
• SMILES: Cc1cc(C)cc(-n2c(O)c(/C=N/c3cccc(-c4cccc(C(C)(C)C(=O)O)c4)c3O)c3ccc(C(F)(F)F)cc32)c1
• InChI: InChI=1S/C34H29F3N2O4/c1-19-13-20(2)15-24(14-19)39-29-17-23(34(35,36)37)11-12-26(29)27(31(39)41)18-38-28-10-6-9-25(30(28)40)21-7-5-8-22(16-21)33(3,4)32(42)43/h5-18,40-41H,1-4H3,(H,42,43)/b38-18+
• InChIKey: DLWZJYRDOKPKRA-CDLBOOTPSA-N
• XLogP: 8.46
• TPSA: 95.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid (CID 135796795) is 2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid is Cc1cc(C)cc(-n2c(O)c(/C=N/c3cccc(-c4cccc(C(C)(C)C(=O)O)c4)c3O)c3ccc(C(F)(F)F)cc32)c1.

What is the InChIKey of 2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is DLWZJYRDOKPKRA-CDLBOOTPSA-N. The full InChI is InChI=1S/C34H29F3N2O4/c1-19-13-20(2)15-24(14-19)39-29-17-23(34(35,36)37)11-12-26(29)27(31(39)41)18-38-28-10-6-9-25(30(28)40)21-7-5-8-22(16-21)33(3,4)32(42)43/h5-18,40-41H,1-4H3,(H,42,43)/b38-18+.

What are the key properties of 2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid?

2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 586.61 g/mol, XLogP of 8.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 135796795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).