[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C20H17Cl2NO4 — CID 8555876

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2oc3ccc(Cl)cc3c2C)c(Cl)c1
InChIInChI=1S/C20H17Cl2NO4/c1-10-6-11(2)18(15(22)7-10)23-17(24)9-26-20(25)19-12(3)14-8-13(21)4-5-16(14)27-19/h4-8H,9H2,1-3H3,(H,23,24)
InChIKeyQBQUZJVUQBBDRB-UHFFFAOYSA-N
MW406.27 g/mol
LogP5.46
Rot. Bonds4

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8555876) has the molecular formula C20H17Cl2NO4 and a molecular weight of 406.27 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8555876
Molecular FormulaC20H17Cl2NO4
Molecular Weight406.27 g/mol
Exact Mass405.05
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2oc3ccc(Cl)cc3c2C)c(Cl)c1
InChIInChI=1S/C20H17Cl2NO4/c1-10-6-11(2)18(15(22)7-10)23-17(24)9-26-20(25)19-12(3)14-8-13(21)4-5-16(14)27-19/h4-8H,9H2,1-3H3,(H,23,24)
InChIKeyQBQUZJVUQBBDRB-UHFFFAOYSA-N
XLogP5.46
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7723024
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554370
[2-(4-acetylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554531
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 46818571
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7508924
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 18282506
(2-morpholin-4-yl-2-oxoethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554196
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579062
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 8018276
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 8555876) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2oc3ccc(Cl)cc3c2C)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QBQUZJVUQBBDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO4/c1-10-6-11(2)18(15(22)7-10)23-17(24)9-26-20(25)19-12(3)14-8-13(21)4-5-16(14)27-19/h4-8H,9H2,1-3H3,(H,23,24).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 406.27 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8555876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).