ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate

C22H22O8 — CID 8509793

IUPACethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H22O8/c1-5-28-22(24)19-15(13-8-6-7-9-16(13)30-19)12-29-21(23)14-10-11-17(25-2)20(27-4)18(14)26-3/h6-11H,5,12H2,1-4H3
InChIKeyLZOHVRZFGFTYMX-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.99
Rot. Bonds8

About ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 8509793) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID8509793
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Nameethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H22O8/c1-5-28-22(24)19-15(13-8-6-7-9-16(13)30-19)12-29-21(23)14-10-11-17(25-2)20(27-4)18(14)26-3/h6-11H,5,12H2,1-4H3
InChIKeyLZOHVRZFGFTYMX-UHFFFAOYSA-N
XLogP3.99
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[3-(2-methoxyphenyl)propanoyloxymethyl]-1-benzofuran-2-carboxylate
CID 16560398
ethyl 3-[(2-chloro-4-fluorobenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560216
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[(3,5-dimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560186
ethyl 3-[[2-[(S)-methylsulfinyl]benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 11927023
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8853364
ethyl 3-[(4-formyl-2-methoxyphenoxy)methyl]-1-benzofuran-2-carboxylate
CID 39411894
ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 9478350
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate (CID 8509793) is ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is LZOHVRZFGFTYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8/c1-5-28-22(24)19-15(13-8-6-7-9-16(13)30-19)12-29-21(23)14-10-11-17(25-2)20(27-4)18(14)26-3/h6-11H,5,12H2,1-4H3.
What are the key properties of ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8509793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).