ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate

C20H22N2O7 — CID 8566763

IUPACethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)CN1C(=O)N[C@@](C)(CC)C1=O
InChIInChI=1S/C20H22N2O7/c1-4-20(3)18(25)22(19(26)21-20)10-15(23)28-11-13-12-8-6-7-9-14(12)29-16(13)17(24)27-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,21,26)/t20-/m0/s1
InChIKeySEJVFJFNQVLUFG-FQEVSTJZSA-N
MW402.40 g/mol
LogP2.37
Rot. Bonds7

About ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 8566763) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID8566763
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Nameethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)CN1C(=O)N[C@@](C)(CC)C1=O
InChIInChI=1S/C20H22N2O7/c1-4-20(3)18(25)22(19(26)21-20)10-15(23)28-11-13-12-8-6-7-9-14(12)29-16(13)17(24)27-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,21,26)/t20-/m0/s1
InChIKeySEJVFJFNQVLUFG-FQEVSTJZSA-N
XLogP2.37
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8510356
(4-phenylphenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7794225
ethyl 3-[(2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 71909552
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793627
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 3-[3-(2-methoxyphenyl)propanoyloxymethyl]-1-benzofuran-2-carboxylate
CID 16560398
ethyl 3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560190
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8853364
ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 30023537
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793556
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8566318

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 8566763) is ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)CN1C(=O)N[C@@](C)(CC)C1=O.
What is the InChIKey of ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is SEJVFJFNQVLUFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-4-20(3)18(25)22(19(26)21-20)10-15(23)28-11-13-12-8-6-7-9-14(12)29-16(13)17(24)27-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,21,26)/t20-/m0/s1.
What are the key properties of ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8566763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).