4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid

C28H25F3N2O4 — CID 136595957

IUPAC4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
SMILESCc1ccc(-n2c(O)c(/C=N/c3cccc(CCCC(=O)O)c3O)c3ccc(C(F)(F)F)cc32)cc1C
InChIInChI=1S/C28H25F3N2O4/c1-16-9-11-20(13-17(16)2)33-24-14-19(28(29,30)31)10-12-21(24)22(27(33)37)15-32-23-7-3-5-18(26(23)36)6-4-8-25(34)35/h3,5,7,9-15,36-37H,4,6,8H2,1-2H3,(H,34,35)/b32-15+
InChIKeyMAYIZZXCIINBSF-VWJSQJICSA-N
MW510.51 g/mol
LogP6.84
Rot. Bonds7

About 4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid

4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid (PubChem CID 136595957) has the molecular formula C28H25F3N2O4 and a molecular weight of 510.51 g/mol. Its IUPAC name is 4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
PubChem CID136595957
Molecular FormulaC28H25F3N2O4
Molecular Weight510.51 g/mol
Exact Mass510.18
IUPAC Name4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
SMILESCc1ccc(-n2c(O)c(/C=N/c3cccc(CCCC(=O)O)c3O)c3ccc(C(F)(F)F)cc32)cc1C
InChIInChI=1S/C28H25F3N2O4/c1-16-9-11-20(13-17(16)2)33-24-14-19(28(29,30)31)10-12-21(24)22(27(33)37)15-32-23-7-3-5-18(26(23)36)6-4-8-25(34)35/h3,5,7,9-15,36-37H,4,6,8H2,1-2H3,(H,34,35)/b32-15+
InChIKeyMAYIZZXCIINBSF-VWJSQJICSA-N
XLogP6.84
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.84
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 4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid?
The IUPAC name of 4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid (CID 136595957) is 4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid?
The canonical SMILES for 4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid is Cc1ccc(-n2c(O)c(/C=N/c3cccc(CCCC(=O)O)c3O)c3ccc(C(F)(F)F)cc32)cc1C.
What is the InChIKey of 4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid?
The InChIKey is MAYIZZXCIINBSF-VWJSQJICSA-N. The full InChI is InChI=1S/C28H25F3N2O4/c1-16-9-11-20(13-17(16)2)33-24-14-19(28(29,30)31)10-12-21(24)22(27(33)37)15-32-23-7-3-5-18(26(23)36)6-4-8-25(34)35/h3,5,7,9-15,36-37H,4,6,8H2,1-2H3,(H,34,35)/b32-15+.
What are the key properties of 4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid?
4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid has a molecular weight of 510.51 g/mol, XLogP of 6.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid is sourced from PubChem (CID 136595957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).