4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H16N2O6 — CID 3800036

IUPAC4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C21H16N2O6/c24-20(10-13-1-7-18-19(9-13)28-12-27-18)23-22-11-16-6-8-17(29-16)14-2-4-15(5-3-14)21(25)26/h1-9,11H,10,12H2,(H,23,24)(H,25,26)
InChIKeyDXEZENSDKJSCAC-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.07
Rot. Bonds6

About 4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3800036) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3800036
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C21H16N2O6/c24-20(10-13-1-7-18-19(9-13)28-12-27-18)23-22-11-16-6-8-17(29-16)14-2-4-15(5-3-14)21(25)26/h1-9,11H,10,12H2,(H,23,24)(H,25,26)
InChIKeyDXEZENSDKJSCAC-UHFFFAOYSA-N
XLogP3.07
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.07
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 4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368944
4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126364419
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371267
4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368157
3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 93478300
methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126089064
4-[5-[(E)-(acetylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 17389017
2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 1275206
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126090958
N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371206
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126088791
4-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5396321

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 3800036) is 4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is DXEZENSDKJSCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c24-20(10-13-1-7-18-19(9-13)28-12-27-18)23-22-11-16-6-8-17(29-16)14-2-4-15(5-3-14)21(25)26/h1-9,11H,10,12H2,(H,23,24)(H,25,26).
What are the key properties of 4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 392.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3800036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).