trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile

C20H12ClN3 — CID 46203818

IUPACtrans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile
SMILESN#CC1(C#N)[C@@H](/C=C/c2ccccc2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClN3/c21-17-9-7-16(8-10-17)20(14-24)18(19(20,12-22)13-23)11-6-15-4-2-1-3-5-15/h1-11,18H/b11-6+/t18-,20-/m1/s1
InChIKeyLJVJKTVTFYGGIA-OOEGTRTCSA-N
MW329.79 g/mol
LogP4.48
Rot. Bonds3

About trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile

trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile (PubChem CID 46203818) has the molecular formula C20H12ClN3 and a molecular weight of 329.79 g/mol. Its IUPAC name is trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile.

Molecular Properties

Compound Nametrans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile
PubChem CID46203818
Molecular FormulaC20H12ClN3
Molecular Weight329.79 g/mol
Exact Mass329.07
IUPAC Nametrans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile
SMILESN#CC1(C#N)[C@@H](/C=C/c2ccccc2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClN3/c21-17-9-7-16(8-10-17)20(14-24)18(19(20,12-22)13-23)11-6-15-4-2-1-3-5-15/h1-11,18H/b11-6+/t18-,20-/m1/s1
InChIKeyLJVJKTVTFYGGIA-OOEGTRTCSA-N
XLogP4.48
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile with MolForge

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Related Compounds

1-chloro-4-ethenylbenzene;2-chloroethenylbenzene
CID 158705865
2-[(E)-2-phenylethenyl]cyclopentane-1,1-dicarbonitrile
CID 11138716
dimethyl (6R)-3-(4-chlorophenyl)-6-cyano-6-phenyl-2-[(E)-2-phenylethenyl]-2H-1,3-oxazine-4,5-dicarboxylate
CID 132509270
2,2,3,3-tetramethoxy-4-[2-(4-methylphenyl)ethenyl]cyclobutane-1,1-dicarbonitrile
CID 3616713
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498313
(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 1186539
1-chloro-4-methylbenzene;styrene
CID 158372531
2-phenyl-4-[(E)-2-phenylethenyl]oxolane-3,3-dicarbonitrile
CID 10851777
hydride;rubidium(1+);stilbene
CID 173437843
1-chloro-4-[(E)-2-phenylethenoxy]benzene
CID 101411490
1-(4-chlorophenyl)-6-imino-3-(2-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3485332
1-chloro-4-[(E,1R)-1,3-diphenylprop-2-enyl]benzene
CID 102471698

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile?
The IUPAC name of trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile (CID 46203818) is trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile.
What is the SMILES notation for trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile?
The canonical SMILES for trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile is N#CC1(C#N)[C@@H](/C=C/c2ccccc2)[C@@]1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile?
The InChIKey is LJVJKTVTFYGGIA-OOEGTRTCSA-N. The full InChI is InChI=1S/C20H12ClN3/c21-17-9-7-16(8-10-17)20(14-24)18(19(20,12-22)13-23)11-6-15-4-2-1-3-5-15/h1-11,18H/b11-6+/t18-,20-/m1/s1.
What are the key properties of trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile?
trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile has a molecular weight of 329.79 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-(4-chlorophenyl)-3-[(E)-2-phenylethenyl]cyclopropane-1,1,2-tricarbonitrile is sourced from PubChem (CID 46203818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).