4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile

C20H15NO3 — CID 54671655

IUPAC4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile
SMILESN#Cc1ccc([C@H](CC(=O)c2ccccc2)[C@@H]2C=CC(=O)O2)cc1
InChIInChI=1S/C20H15NO3/c21-13-14-6-8-15(9-7-14)17(19-10-11-20(23)24-19)12-18(22)16-4-2-1-3-5-16/h1-11,17,19H,12H2/t17-,19-/m0/s1
InChIKeyCVCBWJSRDBHOPS-HKUYNNGSSA-N
MW317.34 g/mol
LogP3.40
Rot. Bonds5

About 4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile

4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile (PubChem CID 54671655) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile
PubChem CID54671655
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile
SMILESN#Cc1ccc([C@H](CC(=O)c2ccccc2)[C@@H]2C=CC(=O)O2)cc1
InChIInChI=1S/C20H15NO3/c21-13-14-6-8-15(9-7-14)17(19-10-11-20(23)24-19)12-18(22)16-4-2-1-3-5-16/h1-11,17,19H,12H2/t17-,19-/m0/s1
InChIKeyCVCBWJSRDBHOPS-HKUYNNGSSA-N
XLogP3.40
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-2H-furan-5-one
CID 54671653
(2S)-2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-2H-furan-5-one
CID 54671650
(3R)-N,N-dimethyl-3-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropanethioamide
CID 102137996
3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile
CID 13223976
N-[1-(4-cyanophenyl)-2-phenylethyl]benzamide
CID 164679164
4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile
CID 11267199
4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile
CID 66550928
(3S)-3-(9H-fluoren-9-yl)-1,3-diphenylpropan-1-one
CID 139084691
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
CID 102108457
(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
CID 56839839

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile?
The IUPAC name of 4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile (CID 54671655) is 4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile?
The canonical SMILES for 4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile is N#Cc1ccc([C@H](CC(=O)c2ccccc2)[C@@H]2C=CC(=O)O2)cc1.
What is the InChIKey of 4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile?
The InChIKey is CVCBWJSRDBHOPS-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H15NO3/c21-13-14-6-8-15(9-7-14)17(19-10-11-20(23)24-19)12-18(22)16-4-2-1-3-5-16/h1-11,17,19H,12H2/t17-,19-/m0/s1.
What are the key properties of 4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile?
4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile has a molecular weight of 317.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile is sourced from PubChem (CID 54671655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).