[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H19Cl2NO3 — CID 141003644

IUPAC[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)CC1(C=C(Cl)Cl)C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H19Cl2NO3/c1-21(2)14-22(21,12-19(23)24)20(26)28-18(13-25)15-7-6-10-17(11-15)27-16-8-4-3-5-9-16/h3-12,18H,14H2,1-2H3/t18-,22?/m1/s1
InChIKeyAKTDEFVDMOOYIW-ZZWBGTBQSA-N
MW416.30 g/mol
LogP6.32
Rot. Bonds6

About [(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 141003644) has the molecular formula C22H19Cl2NO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is [(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID141003644
Molecular FormulaC22H19Cl2NO3
Molecular Weight416.30 g/mol
Exact Mass415.07
IUPAC Name[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)CC1(C=C(Cl)Cl)C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H19Cl2NO3/c1-21(2)14-22(21,12-19(23)24)20(26)28-18(13-25)15-7-6-10-17(11-15)27-16-8-4-3-5-9-16/h3-12,18H,14H2,1-2H3/t18-,22?/m1/s1
InChIKeyAKTDEFVDMOOYIW-ZZWBGTBQSA-N
XLogP6.32
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57255467
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
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-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate
CID 149348364
[cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-naphthalen-2-ylcyclopropane-1-carboxylate
CID 70561364
[1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 88791607
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89060339
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140550025
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901016
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901015
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830

Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 141003644) is [(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)CC1(C=C(Cl)Cl)C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is AKTDEFVDMOOYIW-ZZWBGTBQSA-N. The full InChI is InChI=1S/C22H19Cl2NO3/c1-21(2)14-22(21,12-19(23)24)20(26)28-18(13-25)15-7-6-10-17(11-15)27-16-8-4-3-5-9-16/h3-12,18H,14H2,1-2H3/t18-,22?/m1/s1.
What are the key properties of [(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 416.30 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 141003644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).