[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

C21H20ClNO5 — CID 8736680

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3Cl)c(C)c2c1
InChIInChI=1S/C21H20ClNO5/c1-4-26-14-9-10-18-15(11-14)12(2)19(28-18)21(25)27-13(3)20(24)23-17-8-6-5-7-16(17)22/h5-11,13H,4H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyOOHOXWQZLHZLGF-ZDUSSCGKSA-N
MW401.85 g/mol
LogP4.98
Rot. Bonds6

About [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8736680) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8736680
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3Cl)c(C)c2c1
InChIInChI=1S/C21H20ClNO5/c1-4-26-14-9-10-18-15(11-14)12(2)19(28-18)21(25)27-13(3)20(24)23-17-8-6-5-7-16(17)22/h5-11,13H,4H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyOOHOXWQZLHZLGF-ZDUSSCGKSA-N
XLogP4.98
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739005
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736736
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736698
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55418601
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736687
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3465132
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736790
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736688
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955034
N-(2-chloro-4-methylphenyl)-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8885848
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555431
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950802

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 8736680) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc2oc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3Cl)c(C)c2c1.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is OOHOXWQZLHZLGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-4-26-14-9-10-18-15(11-14)12(2)19(28-18)21(25)27-13(3)20(24)23-17-8-6-5-7-16(17)22/h5-11,13H,4H2,1-3H3,(H,23,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8736680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).