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

C15H11ClO5 — CID 8766455

IUPAC1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
SMILESO=C(COc1ccccc1Cl)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClO5/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
InChIKeyVTZFKYAMVPDQKZ-UHFFFAOYSA-N
MW306.70 g/mol
LogP3.05
Rot. Bonds4

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

1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate (PubChem CID 8766455) has the molecular formula C15H11ClO5 and a molecular weight of 306.70 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
PubChem CID8766455
Molecular FormulaC15H11ClO5
Molecular Weight306.70 g/mol
Exact Mass306.03
IUPAC Name1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
SMILESO=C(COc1ccccc1Cl)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClO5/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
InChIKeyVTZFKYAMVPDQKZ-UHFFFAOYSA-N
XLogP3.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 53.05
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-fluorophenoxy)acetate
CID 7913572
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
(2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8921423
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
(3-nitrophenyl) 2-(2-chlorophenoxy)acetate
CID 4810670
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(2-chlorophenoxy)acetate
CID 8874039
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate (CID 8766455) is 1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate is O=C(COc1ccccc1Cl)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate?
The InChIKey is VTZFKYAMVPDQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO5/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-chlorophenoxy)acetate?
1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate has a molecular weight of 306.70 g/mol, XLogP of 3.05, 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-chlorophenoxy)acetate is sourced from PubChem (CID 8766455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).