[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate

C18H13NO6 — CID 9140974

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H13NO6/c19-8-12-1-4-14(5-2-12)22-10-18(21)23-9-15(20)13-3-6-16-17(7-13)25-11-24-16/h1-7H,9-11H2
InChIKeyLPNULIACBLZISI-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.09
Rot. Bonds6

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate (PubChem CID 9140974) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
PubChem CID9140974
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H13NO6/c19-8-12-1-4-14(5-2-12)22-10-18(21)23-9-15(20)13-3-6-16-17(7-13)25-11-24-16/h1-7H,9-11H2
InChIKeyLPNULIACBLZISI-UHFFFAOYSA-N
XLogP2.09
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326283
4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 7670398
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 2407523
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
CID 4819139
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884568
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853429
1-(1,3-benzodioxol-5-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 8528159
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 41237739
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 8022199
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 34377039

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate (CID 9140974) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate is N#Cc1ccc(OCC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The InChIKey is LPNULIACBLZISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c19-8-12-1-4-14(5-2-12)22-10-18(21)23-9-15(20)13-3-6-16-17(7-13)25-11-24-16/h1-7H,9-11H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate has a molecular weight of 339.30 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9140974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).