4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid

C19H15N3O4 — CID 126456818

IUPAC4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15N3O4/c1-12-16(17(22-26-12)14-5-3-2-4-6-14)18(23)21-20-11-13-7-9-15(10-8-13)19(24)25/h2-11H,1H3,(H,21,23)(H,24,25)/b20-11+
InChIKeySLVFQSQDXSHGDC-RGVLZGJSSA-N
MW349.35 g/mol
LogP3.11
Rot. Bonds5

About 4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid

4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid (PubChem CID 126456818) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid
PubChem CID126456818
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15N3O4/c1-12-16(17(22-26-12)14-5-3-2-4-6-14)18(23)21-20-11-13-7-9-15(10-8-13)19(24)25/h2-11H,1H3,(H,21,23)(H,24,25)/b20-11+
InChIKeySLVFQSQDXSHGDC-RGVLZGJSSA-N
XLogP3.11
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.11
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'}

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Related Compounds

5-methyl-3-phenyl-N'-(3-phenyl-2-propenylidene)-4-isoxazolecarbohydrazide
CID 9583373
N'-(4-bromobenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 9618001
N'-(2-hydroxy-3-methylbenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 135489040
N'-(3-methoxybenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 6877462
N'-(2-hydroxybenzoyl)-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 7535141
N'-(2-bromo-3-phenyl-2-propenylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 9563962
N'-[(E)-(2-Methoxyphenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 46497555
N'-{4-hydroxy-3-nitrobenzylidene}-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 135588690
N'-{3-hydroxy-4-nitrobenzylidene}-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 9618000
3,5-Diphenyl-1,2-oxazole-4-carboxylic acid
CID 13804275
N'-benzoyl-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 3915762
N'-(3-hydroxybenzylidene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 9563365

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid (CID 126456818) is 4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid is Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is SLVFQSQDXSHGDC-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-12-16(17(22-26-12)14-5-3-2-4-6-14)18(23)21-20-11-13-7-9-15(10-8-13)19(24)25/h2-11H,1H3,(H,21,23)(H,24,25)/b20-11+.
What are the key properties of 4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid?
4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 349.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 126456818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).