2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid

C19H15F3N4O5 — CID 10873783

IUPAC2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(Cc2ccc(C(F)(F)F)cc2)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C19H15F3N4O5/c20-19(21,22)12-7-5-11(6-8-12)10-25-13-3-1-2-4-14(13)26(16(29)17(30)31)18(25)24-23-9-15(27)28/h1-8,23H,9-10H2,(H,27,28)(H,30,31)/b24-18+
InChIKeyAVTVZIZTXXXGLB-HKOYGPOVSA-N
MW436.35 g/mol
LogP1.72
Rot. Bonds5

About 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid

2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid (PubChem CID 10873783) has the molecular formula C19H15F3N4O5 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid
PubChem CID10873783
Molecular FormulaC19H15F3N4O5
Molecular Weight436.35 g/mol
Exact Mass436.10
IUPAC Name2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(Cc2ccc(C(F)(F)F)cc2)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C19H15F3N4O5/c20-19(21,22)12-7-5-11(6-8-12)10-25-13-3-1-2-4-14(13)26(16(29)17(30)31)18(25)24-23-9-15(27)28/h1-8,23H,9-10H2,(H,27,28)(H,30,31)/b24-18+
InChIKeyAVTVZIZTXXXGLB-HKOYGPOVSA-N
XLogP1.72
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid (CID 10873783) is 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid is O=C(O)CN/N=c1\n(Cc2ccc(C(F)(F)F)cc2)c2ccccc2n1C(=O)C(=O)O.
What is the InChIKey of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid?
The InChIKey is AVTVZIZTXXXGLB-HKOYGPOVSA-N. The full InChI is InChI=1S/C19H15F3N4O5/c20-19(21,22)12-7-5-11(6-8-12)10-25-13-3-1-2-4-14(13)26(16(29)17(30)31)18(25)24-23-9-15(27)28/h1-8,23H,9-10H2,(H,27,28)(H,30,31)/b24-18+.
What are the key properties of 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid?
2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid has a molecular weight of 436.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(carboxymethylhydrazinylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 10873783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).