cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C23H19Cl2NO3 — CID 54005947

IUPACcis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OC(C#N)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C23H19Cl2NO3/c1-23(2)17(12-19(24)25)20(23)22(28)29-18(13-26)15-9-6-10-16(11-15)21(27)14-7-4-3-5-8-14/h3-12,17-18,20H,1-2H3/t17-,18?,20+/m1/s1
InChIKeyKOWWUNWZCOKAIT-IKCNDWCXSA-N
MW428.32 g/mol
LogP5.62
Rot. Bonds6

About cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54005947) has the molecular formula C23H19Cl2NO3 and a molecular weight of 428.32 g/mol. Its IUPAC name is cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54005947
Molecular FormulaC23H19Cl2NO3
Molecular Weight428.32 g/mol
Exact Mass427.07
IUPAC Namecis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OC(C#N)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C23H19Cl2NO3/c1-23(2)17(12-19(24)25)20(23)22(28)29-18(13-26)15-9-6-10-16(11-15)21(27)14-7-4-3-5-8-14/h3-12,17-18,20H,1-2H3/t17-,18?,20+/m1/s1
InChIKeyKOWWUNWZCOKAIT-IKCNDWCXSA-N
XLogP5.62
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54095815
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87193255
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6440557
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87558401
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87864896
sodium;hydride;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 172999698
[cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 88784729
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54259915

Frequently Asked Questions

What is the IUPAC name of cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54005947) is cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OC(C#N)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is KOWWUNWZCOKAIT-IKCNDWCXSA-N. The full InChI is InChI=1S/C23H19Cl2NO3/c1-23(2)17(12-19(24)25)20(23)22(28)29-18(13-26)15-9-6-10-16(11-15)21(27)14-7-4-3-5-8-14/h3-12,17-18,20H,1-2H3/t17-,18?,20+/m1/s1.
What are the key properties of cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 428.32 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54005947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).