3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid

C21H16N2O4 — CID 110505202

IUPAC3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1cccc(N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C21H16N2O4/c24-20(25)17-7-4-8-18(13-17)23-22-14-15-9-11-19(12-10-15)27-21(26)16-5-2-1-3-6-16/h1-14,23H,(H,24,25)/b22-14+
InChIKeyWCALGNQWJXVIEW-HYARGMPZSA-N
MW360.37 g/mol
LogP4.05
Rot. Bonds6

About 3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid

3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 110505202) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID110505202
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1cccc(N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C21H16N2O4/c24-20(25)17-7-4-8-18(13-17)23-22-14-15-9-11-19(12-10-15)27-21(26)16-5-2-1-3-6-16/h1-14,23H,(H,24,25)/b22-14+
InChIKeyWCALGNQWJXVIEW-HYARGMPZSA-N
XLogP4.05
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 4044463
3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596939
3-[(2Z)-2-[(4-benzoyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 6039493
3-[2-[[4-(3,4-dimethylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841463
4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110341095
3-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 4675648
[4-[(phenylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 3277359
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 6241136
3-[2-[[4-(2,3-dimethylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841464
[4-(hydroxyiminomethyl)phenyl] benzoate
CID 880956
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
[4-[(Z)-(naphthalen-2-ylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 6266025

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 110505202) is 3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid is O=C(O)c1cccc(N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is WCALGNQWJXVIEW-HYARGMPZSA-N. The full InChI is InChI=1S/C21H16N2O4/c24-20(25)17-7-4-8-18(13-17)23-22-14-15-9-11-19(12-10-15)27-21(26)16-5-2-1-3-6-16/h1-14,23H,(H,24,25)/b22-14+.
What are the key properties of 3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid?
3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 360.37 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110505202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).