[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate

C16H11F2NO5 — CID 2430506

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11F2NO5/c17-10-2-1-3-11(18)15(10)16(21)22-7-14(20)19-9-4-5-12-13(6-9)24-8-23-12/h1-6H,7-8H2,(H,19,20)
InChIKeyZCZSAQJOJLZGQA-UHFFFAOYSA-N
MW335.26 g/mol
LogP2.49
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 2430506) has the molecular formula C16H11F2NO5 and a molecular weight of 335.26 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID2430506
Molecular FormulaC16H11F2NO5
Molecular Weight335.26 g/mol
Exact Mass335.06
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11F2NO5/c17-10-2-1-3-11(18)15(10)16(21)22-7-14(20)19-9-4-5-12-13(6-9)24-8-23-12/h1-6H,7-8H2,(H,19,20)
InChIKeyZCZSAQJOJLZGQA-UHFFFAOYSA-N
XLogP2.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate (CID 2430506) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate is O=C(COC(=O)c1c(F)cccc1F)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is ZCZSAQJOJLZGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO5/c17-10-2-1-3-11(18)15(10)16(21)22-7-14(20)19-9-4-5-12-13(6-9)24-8-23-12/h1-6H,7-8H2,(H,19,20).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 335.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 2430506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).