4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile

C20H18N2O — CID 53375337

IUPAC4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile
SMILESCC1=CN(c2ccccc2)C(c2ccc(C#N)cc2)[C@H](C)C1=O
InChIInChI=1S/C20H18N2O/c1-14-13-22(18-6-4-3-5-7-18)19(15(2)20(14)23)17-10-8-16(12-21)9-11-17/h3-11,13,15,19H,1-2H3/t15-,19?/m0/s1
InChIKeyMTVSBLIMXGXRHA-FUKCDUGKSA-N
MW302.38 g/mol
LogP4.23
Rot. Bonds2

About 4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile

4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile (PubChem CID 53375337) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile
PubChem CID53375337
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile
SMILESCC1=CN(c2ccccc2)C(c2ccc(C#N)cc2)[C@H](C)C1=O
InChIInChI=1S/C20H18N2O/c1-14-13-22(18-6-4-3-5-7-18)19(15(2)20(14)23)17-10-8-16(12-21)9-11-17/h3-11,13,15,19H,1-2H3/t15-,19?/m0/s1
InChIKeyMTVSBLIMXGXRHA-FUKCDUGKSA-N
XLogP4.23
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile
CID 54101496
4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile
CID 53342492
4-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzonitrile
CID 56695839
4-[(3R,3aR,6aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzonitrile
CID 98362003
4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 100883825
4-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 27819882
4-[2-hydroxy-4-oxo-1-(1-phenylethyl)azetidin-3-yl]benzonitrile
CID 21219514
4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile
CID 10617408
4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile
CID 140969614
(14N)benzonitrile
CID 102268532
4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile
CID 24854136
[(2S,3R)-2-(4-cyanophenyl)-4-oxo-1-prop-1-enylazetidin-3-yl]carbamic acid
CID 70520136

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile?
The IUPAC name of 4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile (CID 53375337) is 4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile is CC1=CN(c2ccccc2)C(c2ccc(C#N)cc2)[C@H](C)C1=O.
What is the InChIKey of 4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile?
The InChIKey is MTVSBLIMXGXRHA-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H18N2O/c1-14-13-22(18-6-4-3-5-7-18)19(15(2)20(14)23)17-10-8-16(12-21)9-11-17/h3-11,13,15,19H,1-2H3/t15-,19?/m0/s1.
What are the key properties of 4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile?
4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile is sourced from PubChem (CID 53375337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).