ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate

C20H20O4 — CID 102479971

IUPACethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(C)cccc2[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C20H20O4/c1-3-23-20(22)19-16(12-17(21)14-9-5-4-6-10-14)15-11-7-8-13(2)18(15)24-19/h4-11,16,19H,3,12H2,1-2H3/t16-,19-/m0/s1
InChIKeyFJVFWZXICLYLHZ-LPHOPBHVSA-N
MW324.38 g/mol
LogP3.68
Rot. Bonds5

About ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate

ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 102479971) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID102479971
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Nameethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(C)cccc2[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C20H20O4/c1-3-23-20(22)19-16(12-17(21)14-9-5-4-6-10-14)15-11-7-8-13(2)18(15)24-19/h4-11,16,19H,3,12H2,1-2H3/t16-,19-/m0/s1
InChIKeyFJVFWZXICLYLHZ-LPHOPBHVSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S,3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 102479968
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone
CID 102479970
ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 54753354
ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 71519814
ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
CID 124672191
ethyl 4-acetyl-5-methyl-3-phenyl-2,3-dihydrofuran-2-carboxylate
CID 102486020
ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 71764681
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 134849407
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
1-phenyl-2-(9H-xanthen-9-yl)ethanone
CID 12510354

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate (CID 102479971) is ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate is CCOC(=O)[C@H]1Oc2c(C)cccc2[C@@H]1CC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is FJVFWZXICLYLHZ-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-23-20(22)19-16(12-17(21)14-9-5-4-6-10-14)15-11-7-8-13(2)18(15)24-19/h4-11,16,19H,3,12H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate?
ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 102479971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).