[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C21H20ClNO6 — CID 8741024

IUPAC[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)Cc1coc2cc(O)ccc12
InChIInChI=1S/C21H20ClNO6/c1-11-6-17(19(27-3)9-16(11)22)23-21(26)12(2)29-20(25)7-13-10-28-18-8-14(24)4-5-15(13)18/h4-6,8-10,12,24H,7H2,1-3H3,(H,23,26)/t12-/m1/s1
InChIKeyJEPFNTVHEHSKOA-GFCCVEGCSA-N
MW417.85 g/mol
LogP4.22
Rot. Bonds6

About [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 8741024) has the molecular formula C21H20ClNO6 and a molecular weight of 417.85 g/mol. Its IUPAC name is [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID8741024
Molecular FormulaC21H20ClNO6
Molecular Weight417.85 g/mol
Exact Mass417.10
IUPAC Name[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)Cc1coc2cc(O)ccc12
InChIInChI=1S/C21H20ClNO6/c1-11-6-17(19(27-3)9-16(11)22)23-21(26)12(2)29-20(25)7-13-10-28-18-8-14(24)4-5-15(13)18/h4-6,8-10,12,24H,7H2,1-3H3,(H,23,26)/t12-/m1/s1
InChIKeyJEPFNTVHEHSKOA-GFCCVEGCSA-N
XLogP4.22
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807107
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061446
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740969
[(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
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740989
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46795606
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740998
[(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
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741042
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999571

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 8741024) is [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)Cc1coc2cc(O)ccc12.
What is the InChIKey of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is JEPFNTVHEHSKOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20ClNO6/c1-11-6-17(19(27-3)9-16(11)22)23-21(26)12(2)29-20(25)7-13-10-28-18-8-14(24)4-5-15(13)18/h4-6,8-10,12,24H,7H2,1-3H3,(H,23,26)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 417.85 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8741024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).