[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C20H21NO5 — CID 7270221

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)c3cc(C)n(C)c3C)c(C)c2c1
InChIInChI=1S/C20H21NO5/c1-11-8-16(13(3)21(11)4)17(22)10-25-20(23)19-12(2)15-9-14(24-5)6-7-18(15)26-19/h6-9H,10H2,1-5H3
InChIKeySSVQLMHXTJDTLL-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.74
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7270221) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID7270221
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)c3cc(C)n(C)c3C)c(C)c2c1
InChIInChI=1S/C20H21NO5/c1-11-8-16(13(3)21(11)4)17(22)10-25-20(23)19-12(2)15-9-14(24-5)6-7-18(15)26-19/h6-9H,10H2,1-5H3
InChIKeySSVQLMHXTJDTLL-UHFFFAOYSA-N
XLogP3.74
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7704618
[2-(3-fluorophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8675985
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305081
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186841
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenoxy)acetate
CID 7846678
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186827
[2-oxo-2-(propylcarbamoylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186892
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2094209
(4-chlorophenyl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186927

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 7270221) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)c3cc(C)n(C)c3C)c(C)c2c1.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is SSVQLMHXTJDTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-11-8-16(13(3)21(11)4)17(22)10-25-20(23)19-12(2)15-9-14(24-5)6-7-18(15)26-19/h6-9H,10H2,1-5H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7270221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).