ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate

C27H28O9 — CID 21156197

IUPACethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(CC(O)COOc3cccc4oc(C(=O)OCC)c(C)c34)c2c1C
InChIInChI=1S/C27H28O9/c1-5-31-26(29)24-15(3)22-17(9-7-10-19(22)34-24)13-18(28)14-33-36-21-12-8-11-20-23(21)16(4)25(35-20)27(30)32-6-2/h7-12,18,28H,5-6,13-14H2,1-4H3
InChIKeyMOFAJPZZVACAIQ-UHFFFAOYSA-N
MW496.51 g/mol
LogP5.06
Rot. Bonds10

About ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate

ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 21156197) has the molecular formula C27H28O9 and a molecular weight of 496.51 g/mol. Its IUPAC name is ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID21156197
Molecular FormulaC27H28O9
Molecular Weight496.51 g/mol
Exact Mass496.17
IUPAC Nameethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(CC(O)COOc3cccc4oc(C(=O)OCC)c(C)c34)c2c1C
InChIInChI=1S/C27H28O9/c1-5-31-26(29)24-15(3)22-17(9-7-10-19(22)34-24)13-18(28)14-33-36-21-12-8-11-20-23(21)16(4)25(35-20)27(30)32-6-2/h7-12,18,28H,5-6,13-14H2,1-4H3
InChIKeyMOFAJPZZVACAIQ-UHFFFAOYSA-N
XLogP5.06
TPSA117.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-benzofuran-2-carboxylate
CID 68711986
ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate
CID 86058915
ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
CID 68655867
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
CID 68714486
ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate
CID 68715077
ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate
CID 68715444
ethyl 5-fluoro-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 54073356
ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 510561
ethyl 3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-1-benzofuran-2-carboxylate
CID 68714707
ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate
CID 57004696
ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 162212037
4-(methoxymethyl)-3-methyl-1-benzofuran-2-carboxylic acid
CID 68711320

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate (CID 21156197) is ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cccc(CC(O)COOc3cccc4oc(C(=O)OCC)c(C)c34)c2c1C.
What is the InChIKey of ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is MOFAJPZZVACAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O9/c1-5-31-26(29)24-15(3)22-17(9-7-10-19(22)34-24)13-18(28)14-33-36-21-12-8-11-20-23(21)16(4)25(35-20)27(30)32-6-2/h7-12,18,28H,5-6,13-14H2,1-4H3.
What are the key properties of ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 496.51 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 21156197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).