ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate

C20H18O6 — CID 8535590

IUPACethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C20H18O6/c1-2-24-20(23)18-16(15-5-3-4-6-17(15)26-18)12-25-19(22)14-9-7-13(11-21)8-10-14/h3-10,21H,2,11-12H2,1H3
InChIKeyGMSIJIBNLMISTO-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.46
Rot. Bonds6

About ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 8535590) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID8535590
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Nameethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C20H18O6/c1-2-24-20(23)18-16(15-5-3-4-6-17(15)26-18)12-25-19(22)14-9-7-13(11-21)8-10-14/h3-10,21H,2,11-12H2,1H3
InChIKeyGMSIJIBNLMISTO-UHFFFAOYSA-N
XLogP3.46
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 3-[[4-(diethylsulfamoyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560210
ethyl 3-[(3,5-dimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560186
(4-methoxycarbonylphenyl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660302
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
ethyl 3-[[3-(carbamoylamino)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 30019126
ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560149
ethyl 3-[[2-[(S)-methylsulfinyl]benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 11927023
ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8509793
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8853364
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 8535590) is ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc(CO)cc1.
What is the InChIKey of ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is GMSIJIBNLMISTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-2-24-20(23)18-16(15-5-3-4-6-17(15)26-18)12-25-19(22)14-9-7-13(11-21)8-10-14/h3-10,21H,2,11-12H2,1H3.
What are the key properties of ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8535590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).