1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate

C15H11FO5 — CID 7913572

IUPAC1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate
SMILESO=C(COc1ccccc1F)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11FO5/c16-11-3-1-2-4-12(11)18-8-15(17)21-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2
InChIKeySXJMQQKFTFWXRH-UHFFFAOYSA-N
MW290.25 g/mol
LogP2.54
Rot. Bonds4

About 1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate

1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate (PubChem CID 7913572) has the molecular formula C15H11FO5 and a molecular weight of 290.25 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate
PubChem CID7913572
Molecular FormulaC15H11FO5
Molecular Weight290.25 g/mol
Exact Mass290.06
IUPAC Name1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate
SMILESO=C(COc1ccccc1F)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11FO5/c16-11-3-1-2-4-12(11)18-8-15(17)21-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2
InChIKeySXJMQQKFTFWXRH-UHFFFAOYSA-N
XLogP2.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
CID 8766455
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460
1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate
CID 8766423
1,3-benzodioxol-5-yl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7741619
1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
CID 7741611
1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
CID 8766462
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate
CID 2468396
1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
CID 155681721
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-fluorophenoxy)acetamide
CID 8571260

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate (CID 7913572) is 1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate is O=C(COc1ccccc1F)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate?
The InChIKey is SXJMQQKFTFWXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO5/c16-11-3-1-2-4-12(11)18-8-15(17)21-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2.
What are the key properties of 1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate?
1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate has a molecular weight of 290.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate is sourced from PubChem (CID 7913572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).