4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile

C20H19NO3 — CID 11267199

IUPAC4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile
SMILESN#Cc1ccc(C(CC(=O)c2ccco2)C2CCCCC2=O)cc1
InChIInChI=1S/C20H19NO3/c21-13-14-7-9-15(10-8-14)17(16-4-1-2-5-18(16)22)12-19(23)20-6-3-11-24-20/h3,6-11,16-17H,1-2,4-5,12H2
InChIKeyMQHNBCYTMFXUAS-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.27
Rot. Bonds5

About 4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile

4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile (PubChem CID 11267199) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile
PubChem CID11267199
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile
SMILESN#Cc1ccc(C(CC(=O)c2ccco2)C2CCCCC2=O)cc1
InChIInChI=1S/C20H19NO3/c21-13-14-7-9-15(10-8-14)17(16-4-1-2-5-18(16)22)12-19(23)20-6-3-11-24-20/h3,6-11,16-17H,1-2,4-5,12H2
InChIKeyMQHNBCYTMFXUAS-UHFFFAOYSA-N
XLogP4.27
TPSA71.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile
CID 22297935
4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile
CID 57412903
(1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile
CID 155935819
2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclopentan-1-one
CID 12542865
4-[(1S)-3-oxo-1-[(2S)-5-oxo-2H-furan-2-yl]-3-phenylpropyl]benzonitrile
CID 54671655
2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid
CID 19378608
(2S)-1-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 38774108
4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 3233444
2-(4-cyanophenoxy)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 46510338
3-[2-(furan-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659316
1-(furan-2-yl)-2-[methyl-(2-methylcyclohexyl)amino]ethanone
CID 55005039
2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile
CID 122372610

Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile?
The IUPAC name of 4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile (CID 11267199) is 4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile.
What is the SMILES notation for 4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile?
The canonical SMILES for 4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile is N#Cc1ccc(C(CC(=O)c2ccco2)C2CCCCC2=O)cc1.
What is the InChIKey of 4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile?
The InChIKey is MQHNBCYTMFXUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c21-13-14-7-9-15(10-8-14)17(16-4-1-2-5-18(16)22)12-19(23)20-6-3-11-24-20/h3,6-11,16-17H,1-2,4-5,12H2.
What are the key properties of 4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile?
4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile has a molecular weight of 321.38 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile is sourced from PubChem (CID 11267199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).