ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate

C21H22O5 — CID 102479968

IUPACethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2ccccc2[C@@H]1CC(=O)c1ccc(OCC)cc1
InChIInChI=1S/C21H22O5/c1-3-24-15-11-9-14(10-12-15)18(22)13-17-16-7-5-6-8-19(16)26-20(17)21(23)25-4-2/h5-12,17,20H,3-4,13H2,1-2H3/t17-,20-/m0/s1
InChIKeyHWWXVHXPOPDOJZ-PXNSSMCTSA-N
MW354.40 g/mol
LogP3.77
Rot. Bonds7

About ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate

ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 102479968) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID102479968
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Nameethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2ccccc2[C@@H]1CC(=O)c1ccc(OCC)cc1
InChIInChI=1S/C21H22O5/c1-3-24-15-11-9-14(10-12-15)18(22)13-17-16-7-5-6-8-19(16)26-20(17)21(23)25-4-2/h5-12,17,20H,3-4,13H2,1-2H3/t17-,20-/m0/s1
InChIKeyHWWXVHXPOPDOJZ-PXNSSMCTSA-N
XLogP3.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone
CID 102479970
ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 102479971
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
4-amino-1-(4-ethoxyphenyl)pentan-1-one
CID 116571550
ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 71764681
ethyl 2-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 141272617
1-(4-ethoxyphenyl)-2-(oxolan-3-yl)ethanone
CID 103986239
1-(4-ethoxyphenyl)-3-(4-ethylphenyl)propane-1,3-dione
CID 18428768
1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone
CID 4226166
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate (CID 102479968) is ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate is CCOC(=O)[C@H]1Oc2ccccc2[C@@H]1CC(=O)c1ccc(OCC)cc1.
What is the InChIKey of ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is HWWXVHXPOPDOJZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H22O5/c1-3-24-15-11-9-14(10-12-15)18(22)13-17-16-7-5-6-8-19(16)26-20(17)21(23)25-4-2/h5-12,17,20H,3-4,13H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate?
ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 102479968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).