4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H18N2O4 — CID 126364419

IUPAC4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(CC(=O)N/N=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1
InChIInChI=1S/C21H18N2O4/c1-14-2-4-15(5-3-14)12-20(24)23-22-13-18-10-11-19(27-18)16-6-8-17(9-7-16)21(25)26/h2-11,13H,12H2,1H3,(H,23,24)(H,25,26)/b22-13-
InChIKeyIVSHWTKQKBSSGM-XKZIYDEJSA-N
MW362.39 g/mol
LogP3.65
Rot. Bonds6

About 4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126364419) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126364419
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(CC(=O)N/N=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1
InChIInChI=1S/C21H18N2O4/c1-14-2-4-15(5-3-14)12-20(24)23-22-13-18-10-11-19(27-18)16-6-8-17(9-7-16)21(25)26/h2-11,13H,12H2,1H3,(H,23,24)(H,25,26)/b22-13-
InChIKeyIVSHWTKQKBSSGM-XKZIYDEJSA-N
XLogP3.65
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368157
4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3800036
4-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5396321
4-[5-[(E)-(acetylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 17389017
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368332
ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126370415
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6872153
4-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 772353
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 21379953
4-[5-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 1207687
4-[5-[(E)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 51138316

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 126364419) is 4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(CC(=O)N/N=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1.
What is the InChIKey of 4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is IVSHWTKQKBSSGM-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-14-2-4-15(5-3-14)12-20(24)23-22-13-18-10-11-19(27-18)16-6-8-17(9-7-16)21(25)26/h2-11,13H,12H2,1H3,(H,23,24)(H,25,26)/b22-13-.
What are the key properties of 4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126364419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).