[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C20H14ClFN2O4 — CID 8950844

IUPAC[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)oc2ccc(F)cc12
InChIInChI=1S/C20H14ClFN2O4/c1-10-15-7-13(22)4-6-17(15)28-18(10)20(26)27-11(2)19(25)24-14-5-3-12(9-23)16(21)8-14/h3-8,11H,1-2H3,(H,24,25)/t11-/m1/s1
InChIKeyOMLIDRHVZRIQPE-LLVKDONJSA-N
MW400.79 g/mol
LogP4.59
Rot. Bonds4

About [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8950844) has the molecular formula C20H14ClFN2O4 and a molecular weight of 400.79 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8950844
Molecular FormulaC20H14ClFN2O4
Molecular Weight400.79 g/mol
Exact Mass400.06
IUPAC Name[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)oc2ccc(F)cc12
InChIInChI=1S/C20H14ClFN2O4/c1-10-15-7-13(22)4-6-17(15)28-18(10)20(26)27-11(2)19(25)24-14-5-3-12(9-23)16(21)8-14/h3-8,11H,1-2H3,(H,24,25)/t11-/m1/s1
InChIKeyOMLIDRHVZRIQPE-LLVKDONJSA-N
XLogP4.59
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950692
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309650
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8999202
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950802
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 26985754
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950534
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950914
2-O-[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46624279
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555431
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417911
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239292

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8950844) is [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)oc2ccc(F)cc12.
What is the InChIKey of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is OMLIDRHVZRIQPE-LLVKDONJSA-N. The full InChI is InChI=1S/C20H14ClFN2O4/c1-10-15-7-13(22)4-6-17(15)28-18(10)20(26)27-11(2)19(25)24-14-5-3-12(9-23)16(21)8-14/h3-8,11H,1-2H3,(H,24,25)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 400.79 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8950844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).