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

C21H16O5 — CID 8766460

IUPAC1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
SMILESO=C(COc1ccccc1-c1ccccc1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16O5/c22-21(26-16-10-11-19-20(12-16)25-14-24-19)13-23-18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyVOGRAJHFKAFCKD-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.07
Rot. Bonds5

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

1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate (PubChem CID 8766460) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
PubChem CID8766460
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
SMILESO=C(COc1ccccc1-c1ccccc1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16O5/c22-21(26-16-10-11-19-20(12-16)25-14-24-19)13-23-18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyVOGRAJHFKAFCKD-UHFFFAOYSA-N
XLogP4.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.07
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-fluorophenoxy)acetate
CID 7913572
(3,4-dichlorophenyl) 2-(2-phenylphenoxy)acetate
CID 7959580
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-phenylphenoxy)acetate
CID 8919741
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
(4-acetylphenyl) 2-(2-phenylphenoxy)acetate
CID 7741121
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
(3-acetamidophenyl) 2-(2-phenylphenoxy)acetate
CID 7937359
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate (CID 8766460) is 1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate is O=C(COc1ccccc1-c1ccccc1)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate?
The InChIKey is VOGRAJHFKAFCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c22-21(26-16-10-11-19-20(12-16)25-14-24-19)13-23-18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-12H,13-14H2.
What are the key properties of 1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate?
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate has a molecular weight of 348.35 g/mol, XLogP of 4.07, 5 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-phenylphenoxy)acetate is sourced from PubChem (CID 8766460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).