1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate

C19H19FO5 — CID 10521496

IUPAC1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate
SMILESCC(C)C(Oc1ccc(F)cc1)C(=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19FO5/c1-12(2)18(25-15-6-4-14(20)5-7-15)19(21)22-10-13-3-8-16-17(9-13)24-11-23-16/h3-9,12,18H,10-11H2,1-2H3
InChIKeyPGSSDGFODSIYTH-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.70
Rot. Bonds6

About 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate

1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate (PubChem CID 10521496) has the molecular formula C19H19FO5 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate
PubChem CID10521496
Molecular FormulaC19H19FO5
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate
SMILESCC(C)C(Oc1ccc(F)cc1)C(=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19FO5/c1-12(2)18(25-15-6-4-14(20)5-7-15)19(21)22-10-13-3-8-16-17(9-13)24-11-23-16/h3-9,12,18H,10-11H2,1-2H3
InChIKeyPGSSDGFODSIYTH-UHFFFAOYSA-N
XLogP3.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate
CID 78766133
1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
CID 42900529
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate
CID 78762992
2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
CID 43413295
N'-[2-(4-fluorophenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4682218
1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534022
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116222
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116226
2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline
CID 43443888
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate (CID 10521496) is 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate is CC(C)C(Oc1ccc(F)cc1)C(=O)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate?
The InChIKey is PGSSDGFODSIYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO5/c1-12(2)18(25-15-6-4-14(20)5-7-15)19(21)22-10-13-3-8-16-17(9-13)24-11-23-16/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate?
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate has a molecular weight of 346.35 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate is sourced from PubChem (CID 10521496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).