3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C28H25N3O4 — CID 6883442

IUPAC3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C28H25N3O4/c1-19-16-22(20(2)31(19)25-15-9-10-21(17-25)26(32)33)18-29-30-27(34)28(35,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-18,35H,1-2H3,(H,30,34)(H,32,33)/b29-18+
InChIKeyHAULLHNCCZHJRI-RDRPBHBLSA-N
MW467.53 g/mol
LogP4.18
Rot. Bonds7

About 3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 6883442) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID6883442
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C28H25N3O4/c1-19-16-22(20(2)31(19)25-15-9-10-21(17-25)26(32)33)18-29-30-27(34)28(35,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-18,35H,1-2H3,(H,30,34)(H,32,33)/b29-18+
InChIKeyHAULLHNCCZHJRI-RDRPBHBLSA-N
XLogP4.18
TPSA103.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 6883442) is 3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is HAULLHNCCZHJRI-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-19-16-22(20(2)31(19)25-15-9-10-21(17-25)26(32)33)18-29-30-27(34)28(35,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-18,35H,1-2H3,(H,30,34)(H,32,33)/b29-18+.
What are the key properties of 3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 467.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 6883442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).