[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate

C19H14N2O4 — CID 7284182

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H14N2O4/c1-12(18(22)21-15-8-6-13(11-20)7-9-15)24-19(23)17-10-14-4-2-3-5-16(14)25-17/h2-10,12H,1H3,(H,21,22)/t12-/m1/s1
InChIKeyIDUTYDUKDIUOHC-GFCCVEGCSA-N
MW334.33 g/mol
LogP3.49
Rot. Bonds4

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate (PubChem CID 7284182) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
PubChem CID7284182
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H14N2O4/c1-12(18(22)21-15-8-6-13(11-20)7-9-15)24-19(23)17-10-14-4-2-3-5-16(14)25-17/h2-10,12H,1H3,(H,21,22)/t12-/m1/s1
InChIKeyIDUTYDUKDIUOHC-GFCCVEGCSA-N
XLogP3.49
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193579
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate
CID 7210575
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193834
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 16503015
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193932
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7893045
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 42972427
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7968524
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468206
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193924
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-oxochromene-2-carboxylate
CID 7968490

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate (CID 7284182) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate is C[C@@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The InChIKey is IDUTYDUKDIUOHC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-12(18(22)21-15-8-6-13(11-20)7-9-15)24-19(23)17-10-14-4-2-3-5-16(14)25-17/h2-10,12H,1H3,(H,21,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7284182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).