[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate

C18H15NO7 — CID 2524029

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15NO7/c20-8-12-1-4-14(5-2-12)23-10-18(22)24-9-17(21)19-13-3-6-15-16(7-13)26-11-25-15/h1-8H,9-11H2,(H,19,21)
InChIKeySOSYYCQTEZRGAY-UHFFFAOYSA-N
MW357.32 g/mol
LogP1.79
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate (PubChem CID 2524029) has the molecular formula C18H15NO7 and a molecular weight of 357.32 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
PubChem CID2524029
Molecular FormulaC18H15NO7
Molecular Weight357.32 g/mol
Exact Mass357.08
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15NO7/c20-8-12-1-4-14(5-2-12)23-10-18(22)24-9-17(21)19-13-3-6-15-16(7-13)26-11-25-15/h1-8H,9-11H2,(H,19,21)
InChIKeySOSYYCQTEZRGAY-UHFFFAOYSA-N
XLogP1.79
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595943
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803943
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853958
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2340547
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918852
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 31184797
N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 1249428
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593350
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 8808978
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608733
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2364063

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate (CID 2524029) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate is O=Cc1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The InChIKey is SOSYYCQTEZRGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7/c20-8-12-1-4-14(5-2-12)23-10-18(22)24-9-17(21)19-13-3-6-15-16(7-13)26-11-25-15/h1-8H,9-11H2,(H,19,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate has a molecular weight of 357.32 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 2524029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).