(2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile

C18H13NO2 — CID 98104086

IUPAC(2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile
SMILESN#C[C@]1(c2ccccc2)C=C[C@H](C(=O)c2ccccc2)O1
InChIInChI=1S/C18H13NO2/c19-13-18(15-9-5-2-6-10-15)12-11-16(21-18)17(20)14-7-3-1-4-8-14/h1-12,16H/t16-,18+/m1/s1
InChIKeyZIRIECLYIZAGCL-AEFFLSMTSA-N
MW275.31 g/mol
LogP3.24
Rot. Bonds3

About (2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile

(2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile (PubChem CID 98104086) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile.

Molecular Properties

Compound Name(2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile
PubChem CID98104086
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name(2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile
SMILESN#C[C@]1(c2ccccc2)C=C[C@H](C(=O)c2ccccc2)O1
InChIInChI=1S/C18H13NO2/c19-13-18(15-9-5-2-6-10-15)12-11-16(21-18)17(20)14-7-3-1-4-8-14/h1-12,16H/t16-,18+/m1/s1
InChIKeyZIRIECLYIZAGCL-AEFFLSMTSA-N
XLogP3.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-6-benzoyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 98083117
1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile
CID 5057494
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12023939
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
4-benzoyl-1,3-dioxetan-2-one
CID 139798399
methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
CID 132961943
(2,4-dibenzoyl-5-methyl-5-phenyloxolan-3-yl)-phenylmethanone
CID 571414
3-benzoylbicyclo[2.2.1]heptane-2-carbonitrile
CID 3577585
(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
CID 139069447
(2-methyl-3,3-diphenyloxiran-2-yl)-phenylmethanone
CID 15402871
[(2R)-2-methyl-3,3-diphenyloxiran-2-yl]-phenylmethanone
CID 100931886

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile?
The IUPAC name of (2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile (CID 98104086) is (2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile.
What is the SMILES notation for (2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile?
The canonical SMILES for (2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile is N#C[C@]1(c2ccccc2)C=C[C@H](C(=O)c2ccccc2)O1.
What is the InChIKey of (2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile?
The InChIKey is ZIRIECLYIZAGCL-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H13NO2/c19-13-18(15-9-5-2-6-10-15)12-11-16(21-18)17(20)14-7-3-1-4-8-14/h1-12,16H/t16-,18+/m1/s1.
What are the key properties of (2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile?
(2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-benzoyl-5-phenyl-2H-furan-5-carbonitrile is sourced from PubChem (CID 98104086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).