ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate

C22H22O6 — CID 1325291

IUPACethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(O[C@@H](C(=O)OCC)c3ccccc3)cc12
InChIInChI=1S/C22H22O6/c1-4-25-21(23)19-14(3)27-18-12-11-16(13-17(18)19)28-20(22(24)26-5-2)15-9-7-6-8-10-15/h6-13,20H,4-5H2,1-3H3/t20-/m1/s1
InChIKeyAFMSVNRTDPELSQ-HXUWFJFHSA-N
MW382.41 g/mol
LogP4.60
Rot. Bonds7

About ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 1325291) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID1325291
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Nameethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(O[C@@H](C(=O)OCC)c3ccccc3)cc12
InChIInChI=1S/C22H22O6/c1-4-25-21(23)19-14(3)27-18-12-11-16(13-17(18)19)28-20(22(24)26-5-2)15-9-7-6-8-10-15/h6-13,20H,4-5H2,1-3H3/t20-/m1/s1
InChIKeyAFMSVNRTDPELSQ-HXUWFJFHSA-N
XLogP4.60
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 801057
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
propan-2-yl 5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 914239
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
ethyl 2-[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy-2-phenylacetate
CID 2938832
ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
CID 2325657
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
ethyl 5-[(3-chlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 702026

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate (CID 1325291) is ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(O[C@@H](C(=O)OCC)c3ccccc3)cc12.
What is the InChIKey of ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is AFMSVNRTDPELSQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22O6/c1-4-25-21(23)19-14(3)27-18-12-11-16(13-17(18)19)28-20(22(24)26-5-2)15-9-7-6-8-10-15/h6-13,20H,4-5H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 382.41 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 1325291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).