ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate

C22H17NO7 — CID 8510356

IUPACethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H17NO7/c1-2-28-22(27)19-16(13-7-5-6-10-17(13)30-19)12-29-18(24)11-23-20(25)14-8-3-4-9-15(14)21(23)26/h3-10H,2,11-12H2,1H3
InChIKeyGXUBJGBLRQTTLG-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.95
Rot. Bonds6

About ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 8510356) has the molecular formula C22H17NO7 and a molecular weight of 407.38 g/mol. Its IUPAC name is ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID8510356
Molecular FormulaC22H17NO7
Molecular Weight407.38 g/mol
Exact Mass407.10
IUPAC Nameethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H17NO7/c1-2-28-22(27)19-16(13-7-5-6-10-17(13)30-19)12-29-18(24)11-23-20(25)14-8-3-4-9-15(14)21(23)26/h3-10H,2,11-12H2,1H3
InChIKeyGXUBJGBLRQTTLG-UHFFFAOYSA-N
XLogP2.95
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8566763
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560190
ethyl 3-[3-(2-methoxyphenyl)propanoyloxymethyl]-1-benzofuran-2-carboxylate
CID 16560398
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8535590
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 55999734
ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560149
ethyl 3-[(3,5-dimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560186
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8853364

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 8510356) is ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is GXUBJGBLRQTTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO7/c1-2-28-22(27)19-16(13-7-5-6-10-17(13)30-19)12-29-18(24)11-23-20(25)14-8-3-4-9-15(14)21(23)26/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 407.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8510356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).