1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate

C18H15NO5 — CID 42900529

IUPAC1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)cc1)C(=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO5/c1-12(24-15-5-2-13(9-19)3-6-15)18(20)21-10-14-4-7-16-17(8-14)23-11-22-16/h2-8,12H,10-11H2,1H3
InChIKeySHJJJCIZOXYYOY-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.80
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate

1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate (PubChem CID 42900529) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
PubChem CID42900529
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)cc1)C(=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO5/c1-12(24-15-5-2-13(9-19)3-6-15)18(20)21-10-14-4-7-16-17(8-14)23-11-22-16/h2-8,12H,10-11H2,1H3
InChIKeySHJJJCIZOXYYOY-UHFFFAOYSA-N
XLogP2.80
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate
CID 78766133
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510323
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)-N-methylpropanamide
CID 27863638
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
CID 7754814
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(4-cyanophenoxy)propanoate
CID 55383531
(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984026
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate
CID 10521496
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-cyanophenyl)phenoxy]propanamide
CID 7670550
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate (CID 42900529) is 1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate is CC(Oc1ccc(C#N)cc1)C(=O)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate?
The InChIKey is SHJJJCIZOXYYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-12(24-15-5-2-13(9-19)3-6-15)18(20)21-10-14-4-7-16-17(8-14)23-11-22-16/h2-8,12H,10-11H2,1H3.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate?
1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate has a molecular weight of 325.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 42900529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).