ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate

C14H14F2O4 — CID 166526453

IUPACethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(F)c(F)cc2C1OC(C)=O
InChIInChI=1S/C14H14F2O4/c1-3-19-14(18)10-4-8-5-11(15)12(16)6-9(8)13(10)20-7(2)17/h5-6,10,13H,3-4H2,1-2H3
InChIKeyCUFXFPUGVSXOOV-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.30
Rot. Bonds3

About ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate

ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 166526453) has the molecular formula C14H14F2O4 and a molecular weight of 284.26 g/mol. Its IUPAC name is ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID166526453
Molecular FormulaC14H14F2O4
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Nameethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(F)c(F)cc2C1OC(C)=O
InChIInChI=1S/C14H14F2O4/c1-3-19-14(18)10-4-8-5-11(15)12(16)6-9(8)13(10)20-7(2)17/h5-6,10,13H,3-4H2,1-2H3
InChIKeyCUFXFPUGVSXOOV-UHFFFAOYSA-N
XLogP2.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(1,3-dihydro-2-benzofuran-1-yl)acetate
CID 12433292
3,3a,4,8b-Tetrahydro-2H-indeno[1,2-b]furan-2-one
CID 582605
methyl (3Z)-3-(3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene)propanoate
CID 16759097
[(3Z)-3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl] (E)-4-phenylbut-3-enoate
CID 24867738
methyl (1R,6R,7R)-7-[[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]methyl]-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 49858733
methyl (1R,5S,6R)-6-[[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]methyl]bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 49858756
3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propyl 4-phenylbut-3-enoate
CID 49858967
methyl (1S,5R,6S)-6-[[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]methyl]bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 49859450
methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472203
methyl (3aS,8bS)-8-fluoro-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 145548374
diethyl 2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)propanedioate
CID 49765368
Methyl 2-[acetyloxy-(2,4,5-trifluorophenyl)methyl]prop-2-enoate
CID 101542347

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate (CID 166526453) is ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate is CCOC(=O)C1Cc2cc(F)c(F)cc2C1OC(C)=O.
What is the InChIKey of ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is CUFXFPUGVSXOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O4/c1-3-19-14(18)10-4-8-5-11(15)12(16)6-9(8)13(10)20-7(2)17/h5-6,10,13H,3-4H2,1-2H3.
What are the key properties of ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate?
ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 284.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyloxy-5,6-difluoro-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 166526453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).