[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C21H21NO5 — CID 8740969

IUPAC[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)Cc2coc3cc(O)ccc23)c(C)c1
InChIInChI=1S/C21H21NO5/c1-12-4-7-18(13(2)8-12)22-21(25)14(3)27-20(24)9-15-11-26-19-10-16(23)5-6-17(15)19/h4-8,10-11,14,23H,9H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyVYUOLIOEJJDBIE-CQSZACIVSA-N
MW367.40 g/mol
LogP3.87
Rot. Bonds5

About [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 8740969) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID8740969
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)Cc2coc3cc(O)ccc23)c(C)c1
InChIInChI=1S/C21H21NO5/c1-12-4-7-18(13(2)8-12)22-21(25)14(3)27-20(24)9-15-11-26-19-10-16(23)5-6-17(15)19/h4-8,10-11,14,23H,9H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyVYUOLIOEJJDBIE-CQSZACIVSA-N
XLogP3.87
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740998
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414929
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414927
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741024
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807107
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525198
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415136
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46795606
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872173
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8737539
[1-oxo-1-(propylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46622127
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741042

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 8740969) is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)Cc2coc3cc(O)ccc23)c(C)c1.
What is the InChIKey of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is VYUOLIOEJJDBIE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21NO5/c1-12-4-7-18(13(2)8-12)22-21(25)14(3)27-20(24)9-15-11-26-19-10-16(23)5-6-17(15)19/h4-8,10-11,14,23H,9H2,1-3H3,(H,22,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 367.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8740969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).