[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C19H15ClFNO5 — CID 7414927

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H15ClFNO5/c1-10(19(25)22-16-5-2-12(21)7-15(16)20)27-18(24)6-11-9-26-17-8-13(23)3-4-14(11)17/h2-5,7-10,23H,6H2,1H3,(H,22,25)/t10-/m0/s1
InChIKeyYZYROQCUNCNWGJ-JTQLQIEISA-N
MW391.78 g/mol
LogP4.04
Rot. Bonds5

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 7414927) has the molecular formula C19H15ClFNO5 and a molecular weight of 391.78 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID7414927
Molecular FormulaC19H15ClFNO5
Molecular Weight391.78 g/mol
Exact Mass391.06
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H15ClFNO5/c1-10(19(25)22-16-5-2-12(21)7-15(16)20)27-18(24)6-11-9-26-17-8-13(23)3-4-14(11)17/h2-5,7-10,23H,6H2,1H3,(H,22,25)/t10-/m0/s1
InChIKeyYZYROQCUNCNWGJ-JTQLQIEISA-N
XLogP4.04
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414929
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740998
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807107
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740989
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740969
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741024
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7763083
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415136
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741042
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 40813009

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 7414927) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is C[C@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is YZYROQCUNCNWGJ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H15ClFNO5/c1-10(19(25)22-16-5-2-12(21)7-15(16)20)27-18(24)6-11-9-26-17-8-13(23)3-4-14(11)17/h2-5,7-10,23H,6H2,1H3,(H,22,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 391.78 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7414927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).