1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate

C15H10ClFO4 — CID 2414445

IUPAC1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1c(F)cccc1Cl
InChIInChI=1S/C15H10ClFO4/c16-10-2-1-3-11(17)14(10)15(18)19-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2
InChIKeyYKDLEQMMIHEROF-UHFFFAOYSA-N
MW308.69 g/mol
LogP3.56
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate

1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate (PubChem CID 2414445) has the molecular formula C15H10ClFO4 and a molecular weight of 308.69 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate
PubChem CID2414445
Molecular FormulaC15H10ClFO4
Molecular Weight308.69 g/mol
Exact Mass308.03
IUPAC Name1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1c(F)cccc1Cl
InChIInChI=1S/C15H10ClFO4/c16-10-2-1-3-11(17)14(10)15(18)19-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2
InChIKeyYKDLEQMMIHEROF-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate (CID 2414445) is 1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate is O=C(OCc1ccc2c(c1)OCO2)c1c(F)cccc1Cl.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate?
The InChIKey is YKDLEQMMIHEROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFO4/c16-10-2-1-3-11(17)14(10)15(18)19-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate?
1,3-benzodioxol-5-ylmethyl 2-chloro-6-fluorobenzoate has a molecular weight of 308.69 g/mol, XLogP of 3.56, 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-ylmethyl 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 2414445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).