1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate

C15H10ClFO4 — CID 8766423

IUPAC1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate
SMILESO=C(Cc1c(F)cccc1Cl)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClFO4/c16-11-2-1-3-12(17)10(11)7-15(18)21-9-4-5-13-14(6-9)20-8-19-13/h1-6H,7-8H2
InChIKeyYPSDEACHPYXBGB-UHFFFAOYSA-N
MW308.69 g/mol
LogP3.36
Rot. Bonds3

About 1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate

1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 8766423) has the molecular formula C15H10ClFO4 and a molecular weight of 308.69 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID8766423
Molecular FormulaC15H10ClFO4
Molecular Weight308.69 g/mol
Exact Mass308.03
IUPAC Name1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate
SMILESO=C(Cc1c(F)cccc1Cl)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClFO4/c16-11-2-1-3-12(17)10(11)7-15(18)21-9-4-5-13-14(6-9)20-8-19-13/h1-6H,7-8H2
InChIKeyYPSDEACHPYXBGB-UHFFFAOYSA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(4-ethyl-2-oxochromen-7-yl) 2-(2-chloro-6-fluorophenyl)acetate
CID 8879823
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide
CID 30350377
1-(1,3-benzodioxol-5-yl)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]urea
CID 2210538
1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine
CID 4718013
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 30473677
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 18121971
1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
CID 155681721
1,3-benzodioxol-5-yl N-(3-chlorophenyl)carbamate
CID 127552969

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate (CID 8766423) is 1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate is O=C(Cc1c(F)cccc1Cl)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is YPSDEACHPYXBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFO4/c16-11-2-1-3-12(17)10(11)7-15(18)21-9-4-5-13-14(6-9)20-8-19-13/h1-6H,7-8H2.
What are the key properties of 1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate?
1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 308.69 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 8766423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).