[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C18H14Cl2N2O4 — CID 16506294

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)oc2ccccc12
InChIInChI=1S/C18H14Cl2N2O4/c1-9-12-5-3-4-6-14(12)26-15(9)18(24)25-10(2)17(23)22-16-13(20)7-11(19)8-21-16/h3-8,10H,1-2H3,(H,21,22,23)
InChIKeyALKQJYDBCLPQTK-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.63
Rot. Bonds4

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 16506294) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID16506294
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)oc2ccccc12
InChIInChI=1S/C18H14Cl2N2O4/c1-9-12-5-3-4-6-14(12)26-15(9)18(24)25-10(2)17(23)22-16-13(20)7-11(19)8-21-16/h3-8,10H,1-2H3,(H,21,22,23)
InChIKeyALKQJYDBCLPQTK-UHFFFAOYSA-N
XLogP4.63
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624889
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739005
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7890982
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2584593
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 55420447
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953594
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513518
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292203
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292178
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926984

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 16506294) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)oc2ccccc12.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ALKQJYDBCLPQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c1-9-12-5-3-4-6-14(12)26-15(9)18(24)25-10(2)17(23)22-16-13(20)7-11(19)8-21-16/h3-8,10H,1-2H3,(H,21,22,23).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 393.23 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16506294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).