[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate

C20H19NO7 — CID 16502963

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cc3ccccc3o2)cc(OC)c1OC
InChIInChI=1S/C20H19NO7/c1-24-15-9-13(10-16(25-2)19(15)26-3)21-18(22)11-27-20(23)17-8-12-6-4-5-7-14(12)28-17/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyHOYDVGNADUQCLZ-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.25
Rot. Bonds7

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate (PubChem CID 16502963) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate
PubChem CID16502963
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cc3ccccc3o2)cc(OC)c1OC
InChIInChI=1S/C20H19NO7/c1-24-15-9-13(10-16(25-2)19(15)26-3)21-18(22)11-27-20(23)17-8-12-6-4-5-7-14(12)28-17/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyHOYDVGNADUQCLZ-UHFFFAOYSA-N
XLogP3.25
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 42978396
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-benzofuran-2-carboxylate
CID 7193975
[2-(4-carbamoylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194046
[2-(3-chloroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503047
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193993
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284197
[2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194105
N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 9483304
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193712
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
CID 46649127
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584334

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate (CID 16502963) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate is COc1cc(NC(=O)COC(=O)c2cc3ccccc3o2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate?
The InChIKey is HOYDVGNADUQCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c1-24-15-9-13(10-16(25-2)19(15)26-3)21-18(22)11-27-20(23)17-8-12-6-4-5-7-14(12)28-17/h4-10H,11H2,1-3H3,(H,21,22).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 16502963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).