[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate

C16H12F2O4 — CID 2315526

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
SMILESO=C(OC[C@H]1COc2ccccc2O1)c1c(F)cccc1F
InChIInChI=1S/C16H12F2O4/c17-11-4-3-5-12(18)15(11)16(19)21-9-10-8-20-13-6-1-2-7-14(13)22-10/h1-7,10H,8-9H2/t10-/m1/s1
InChIKeyFQPWRGVIEHNQDQ-SNVBAGLBSA-N
MW306.26 g/mol
LogP2.96
Rot. Bonds3

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate (PubChem CID 2315526) has the molecular formula C16H12F2O4 and a molecular weight of 306.26 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
PubChem CID2315526
Molecular FormulaC16H12F2O4
Molecular Weight306.26 g/mol
Exact Mass306.07
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
SMILESO=C(OC[C@H]1COc2ccccc2O1)c1c(F)cccc1F
InChIInChI=1S/C16H12F2O4/c17-11-4-3-5-12(18)15(11)16(19)21-9-10-8-20-13-6-1-2-7-14(13)22-10/h1-7,10H,8-9H2/t10-/m1/s1
InChIKeyFQPWRGVIEHNQDQ-SNVBAGLBSA-N
XLogP2.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 8008533
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026675
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid
CID 84617965
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 5-(phenoxymethyl)furan-2-carboxylate
CID 42982499
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(2-fluorophenyl)acetamide
CID 78771801
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678537
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 97061510
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 43015733
ethyl 2-bromo-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)but-2-enoate
CID 141377098
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate (CID 2315526) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate is O=C(OC[C@H]1COc2ccccc2O1)c1c(F)cccc1F.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate?
The InChIKey is FQPWRGVIEHNQDQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H12F2O4/c17-11-4-3-5-12(18)15(11)16(19)21-9-10-8-20-13-6-1-2-7-14(13)22-10/h1-7,10H,8-9H2/t10-/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate has a molecular weight of 306.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate is sourced from PubChem (CID 2315526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).