methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C22H19N3O6 — CID 126089064

IUPACmethyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C22H19N3O6/c1-28-22(27)15-4-2-14(3-5-15)18-9-7-17(31-18)11-24-25-21(26)12-23-16-6-8-19-20(10-16)30-13-29-19/h2-11,23H,12-13H2,1H3,(H,25,26)/b24-11-
InChIKeyMVLBAEJSVRFIKE-MYKKPKGFSA-N
MW421.41 g/mol
LogP3.02
Rot. Bonds7

About methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126089064) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126089064
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Namemethyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C22H19N3O6/c1-28-22(27)15-4-2-14(3-5-15)18-9-7-17(31-18)11-24-25-21(26)12-23-16-6-8-19-20(10-16)30-13-29-19/h2-11,23H,12-13H2,1H3,(H,25,26)/b24-11-
InChIKeyMVLBAEJSVRFIKE-MYKKPKGFSA-N
XLogP3.02
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126229949
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126088791
3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 93478300
4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3800036
2-(4-chloroanilino)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126371391
methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126237213
4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368332
ethyl 4-[5-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3275052
methyl 4-[5-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5457786
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371267
methyl 4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]benzoate
CID 5401590
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 886561

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126089064) is methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is MVLBAEJSVRFIKE-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-28-22(27)15-4-2-14(3-5-15)18-9-7-17(31-18)11-24-25-21(26)12-23-16-6-8-19-20(10-16)30-13-29-19/h2-11,23H,12-13H2,1H3,(H,25,26)/b24-11-.
What are the key properties of methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 421.41 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126089064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).