methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate

C19H18N2O6 — CID 2084780

IUPACmethyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=NOCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H18N2O6/c1-24-19(23)14-4-2-13(3-5-14)11-20-27-12-18(22)21-15-6-7-16-17(10-15)26-9-8-25-16/h2-7,10-11H,8-9,12H2,1H3,(H,21,22)
InChIKeyCCKSUZWPKNXMTK-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.23
Rot. Bonds6

About methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate

methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate (PubChem CID 2084780) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate
PubChem CID2084780
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Namemethyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=NOCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H18N2O6/c1-24-19(23)14-4-2-13(3-5-14)11-20-27-12-18(22)21-15-6-7-16-17(10-15)26-9-8-25-16/h2-7,10-11H,8-9,12H2,1H3,(H,21,22)
InChIKeyCCKSUZWPKNXMTK-UHFFFAOYSA-N
XLogP2.23
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
CID 24606431
N-(1,3-benzodioxol-5-yl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705267
methyl 4-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 6909542
methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 51142359
methyl 4-[(E)-[2-[4-(methylcarbamoyl)anilino]-2-oxoethoxy]iminomethyl]benzoate
CID 24606413
methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate
CID 24581694
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-[2-(2,4-dimethylanilino)-2-oxoethylidene]amino]oxyacetamide
CID 7665884
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537921

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate?
The IUPAC name of methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate (CID 2084780) is methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate is COC(=O)c1ccc(C=NOCC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate?
The InChIKey is CCKSUZWPKNXMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-24-19(23)14-4-2-13(3-5-14)11-20-27-12-18(22)21-15-6-7-16-17(10-15)26-9-8-25-16/h2-7,10-11H,8-9,12H2,1H3,(H,21,22).
What are the key properties of methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate?
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate has a molecular weight of 370.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate is sourced from PubChem (CID 2084780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).