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

C27H20ClF3N2O4 — CID 142696019

IUPAC2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(C=C(Cl)C(=O)O)cc3O)c3ccc(C(F)(F)F)cc32)cc1C
InChIInChI=1S/C27H20ClF3N2O4/c1-14-3-6-18(9-15(14)2)33-23-12-17(27(29,30)31)5-7-19(23)20(25(33)35)13-32-22-8-4-16(11-24(22)34)10-21(28)26(36)37/h3-13,34-35H,1-2H3,(H,36,37)/b21-10?,32-13+
InChIKeyFCBBQBNGXMMDED-QKEPSRAZSA-N
MW528.91 g/mol
LogP7.09
Rot. Bonds5

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

2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid (PubChem CID 142696019) has the molecular formula C27H20ClF3N2O4 and a molecular weight of 528.91 g/mol. Its IUPAC name is 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid
PubChem CID142696019
Molecular FormulaC27H20ClF3N2O4
Molecular Weight528.91 g/mol
Exact Mass528.11
IUPAC Name2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(C=C(Cl)C(=O)O)cc3O)c3ccc(C(F)(F)F)cc32)cc1C
InChIInChI=1S/C27H20ClF3N2O4/c1-14-3-6-18(9-15(14)2)33-23-12-17(27(29,30)31)5-7-19(23)20(25(33)35)13-32-22-8-4-16(11-24(22)34)10-21(28)26(36)37/h3-13,34-35H,1-2H3,(H,36,37)/b21-10?,32-13+
InChIKeyFCBBQBNGXMMDED-QKEPSRAZSA-N
XLogP7.09
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 57.09
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
CID 136595957
3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-hydroxy-6-(trifluoromethyl)indol-1-yl]benzoic acid
CID 152773438
4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3542357
(5Z)-5-[[4-[[1-(3,4-dimethylphenyl)-4-fluoro-2-hydroxy-6-(trifluoromethyl)indol-3-yl]diazenyl]-3-hydroxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135461393
4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
CID 1226968
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one
CID 135674681
[4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate
CID 2534015
5-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137073225
5-[(2-aminophenyl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1414869
3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341858
2-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]diazenyl]-3-(2-hydroxyphenyl)benzoic acid
CID 136651662

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid (CID 142696019) is 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid is Cc1ccc(-n2c(O)c(/C=N/c3ccc(C=C(Cl)C(=O)O)cc3O)c3ccc(C(F)(F)F)cc32)cc1C.
What is the InChIKey of 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid?
The InChIKey is FCBBQBNGXMMDED-QKEPSRAZSA-N. The full InChI is InChI=1S/C27H20ClF3N2O4/c1-14-3-6-18(9-15(14)2)33-23-12-17(27(29,30)31)5-7-19(23)20(25(33)35)13-32-22-8-4-16(11-24(22)34)10-21(28)26(36)37/h3-13,34-35H,1-2H3,(H,36,37)/b21-10?,32-13+.
What are the key properties of 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid?
2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid has a molecular weight of 528.91 g/mol, XLogP of 7.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-3-hydroxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 142696019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).