[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

C19H17NO7 — CID 8925830

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO7/c1-23-15-5-2-13(3-6-15)9-20-27-11-19(22)24-10-16(21)14-4-7-17-18(8-14)26-12-25-17/h2-9H,10-12H2,1H3/b20-9-
InChIKeyWKMYJEQPPASNKL-UKWGHVSLSA-N
MW371.35 g/mol
LogP2.20
Rot. Bonds8

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 8925830) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
PubChem CID8925830
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO7/c1-23-15-5-2-13(3-6-15)9-20-27-11-19(22)24-10-16(21)14-4-7-17-18(8-14)26-12-25-17/h2-9H,10-12H2,1H3/b20-9-
InChIKeyWKMYJEQPPASNKL-UKWGHVSLSA-N
XLogP2.20
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methoxyphenyl)methylideneamino]oxyacetate
CID 2384762
phenacyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926169
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737338
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665141
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326283
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013673
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140974
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949482
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 25161988
[2-(N-methylanilino)-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42901512

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (CID 8925830) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is COc1ccc(/C=N\OCC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The InChIKey is WKMYJEQPPASNKL-UKWGHVSLSA-N. The full InChI is InChI=1S/C19H17NO7/c1-23-15-5-2-13(3-6-15)9-20-27-11-19(22)24-10-16(21)14-4-7-17-18(8-14)26-12-25-17/h2-9H,10-12H2,1H3/b20-9-.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 371.35 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 8925830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).