benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate

C20H14F2O4 — CID 11382709

IUPACbenzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate
SMILESO=C1OC[C@H]2C1=Cc1c(F)cc(F)cc1[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C20H14F2O4/c21-12-6-14-13(17(22)7-12)8-15-16(10-26-19(15)23)18(14)20(24)25-9-11-4-2-1-3-5-11/h1-8,16,18H,9-10H2/t16-,18-/m0/s1
InChIKeyREXPUPPTLYJBIZ-WMZOPIPTSA-N
MW356.32 g/mol
LogP3.36
Rot. Bonds3

About benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate

benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate (PubChem CID 11382709) has the molecular formula C20H14F2O4 and a molecular weight of 356.32 g/mol. Its IUPAC name is benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate
PubChem CID11382709
Molecular FormulaC20H14F2O4
Molecular Weight356.32 g/mol
Exact Mass356.09
IUPAC Namebenzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate
SMILESO=C1OC[C@H]2C1=Cc1c(F)cc(F)cc1[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C20H14F2O4/c21-12-6-14-13(17(22)7-12)8-15-16(10-26-19(15)23)18(14)20(24)25-9-11-4-2-1-3-5-11/h1-8,16,18H,9-10H2/t16-,18-/m0/s1
InChIKeyREXPUPPTLYJBIZ-WMZOPIPTSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate with MolForge

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Related Compounds

benzyl 2-oxooxetane-3-carboxylate
CID 102128365
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 15977501
benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate
CID 172615311
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
CID 54298428
benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate
CID 103393393
benzyl 7-[(2,4-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961798
benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 21035098
benzyl N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 110751299
benzyl N-[3-(4-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 103392833
benzyl 7-hydroxy-7-(2,3,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962513
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate?
The IUPAC name of benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate (CID 11382709) is benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate.
What is the SMILES notation for benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate?
The canonical SMILES for benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate is O=C1OC[C@H]2C1=Cc1c(F)cc(F)cc1[C@@H]2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate?
The InChIKey is REXPUPPTLYJBIZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H14F2O4/c21-12-6-14-13(17(22)7-12)8-15-16(10-26-19(15)23)18(14)20(24)25-9-11-4-2-1-3-5-11/h1-8,16,18H,9-10H2/t16-,18-/m0/s1.
What are the key properties of benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate?
benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate has a molecular weight of 356.32 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 benzyl (3aR,4R)-6,8-difluoro-1-oxo-3a,4-dihydro-3H-benzo[f][2]benzofuran-4-carboxylate is sourced from PubChem (CID 11382709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).