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

C21H20ClNO7 — CID 46818571

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2oc3ccc(Cl)cc3c2C)cc(OC)c1OC
InChIInChI=1S/C21H20ClNO7/c1-11-14-7-12(22)5-6-15(14)30-19(11)21(25)29-10-18(24)23-13-8-16(26-2)20(28-4)17(9-13)27-3/h5-9H,10H2,1-4H3,(H,23,24)
InChIKeyWYTLEJDUGUJLTK-UHFFFAOYSA-N
MW433.84 g/mol
LogP4.22
Rot. Bonds7

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

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 46818571) has the molecular formula C21H20ClNO7 and a molecular weight of 433.84 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID46818571
Molecular FormulaC21H20ClNO7
Molecular Weight433.84 g/mol
Exact Mass433.09
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2oc3ccc(Cl)cc3c2C)cc(OC)c1OC
InChIInChI=1S/C21H20ClNO7/c1-11-14-7-12(22)5-6-15(14)30-19(11)21(25)29-10-18(24)23-13-8-16(26-2)20(28-4)17(9-13)27-3/h5-9H,10H2,1-4H3,(H,23,24)
InChIKeyWYTLEJDUGUJLTK-UHFFFAOYSA-N
XLogP4.22
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554531
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 4800746
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
CID 2487542
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 18282506
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555876
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653280
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554370
[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3938686

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 46818571) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is COc1cc(NC(=O)COC(=O)c2oc3ccc(Cl)cc3c2C)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is WYTLEJDUGUJLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO7/c1-11-14-7-12(22)5-6-15(14)30-19(11)21(25)29-10-18(24)23-13-8-16(26-2)20(28-4)17(9-13)27-3/h5-9H,10H2,1-4H3,(H,23,24).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 433.84 g/mol, XLogP of 4.22, 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] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 46818571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).