2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H18N2O6 — CID 146153146

IUPAC2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCN(/N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H18N2O6/c1-23(21(27)28-13-14-5-3-2-4-6-14)22-12-16-8-10-19(29-16)15-7-9-18(24)17(11-15)20(25)26/h2-12,24H,13H2,1H3,(H,25,26)/b22-12+
InChIKeyAETTXONBQWSKKG-WSDLNYQXSA-N
MW394.38 g/mol
LogP3.95
Rot. Bonds6

About 2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 146153146) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID146153146
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCN(/N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H18N2O6/c1-23(21(27)28-13-14-5-3-2-4-6-14)22-12-16-8-10-19(29-16)15-7-9-18(24)17(11-15)20(25)26/h2-12,24H,13H2,1H3,(H,25,26)/b22-12+
InChIKeyAETTXONBQWSKKG-WSDLNYQXSA-N
XLogP3.95
TPSA112.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride
CID 136611948
5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid
CID 54590065
benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
CID 50884762
5-(3-carboxy-4-hydroxyphenyl)furan-2-carboxylic acid
CID 57339526
5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
CID 3095581
2-chloro-4-[5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126048390
benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50885793
2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
CID 168893652
benzyl N,N-dimethylcarbamate
CID 12963450
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
4-[5-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoic acid
CID 73254282
5-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
CID 135615215

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 146153146) is 2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is CN(/N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is AETTXONBQWSKKG-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-23(21(27)28-13-14-5-3-2-4-6-14)22-12-16-8-10-19(29-16)15-7-9-18(24)17(11-15)20(25)26/h2-12,24H,13H2,1H3,(H,25,26)/b22-12+.
What are the key properties of 2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 394.38 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 146153146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).