[cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H21Cl2NO5 — CID 134097214

IUPAC[cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOc1cc(OC)c(C(C#N)OC(=O)C2C(C=C(Cl)Cl)C2(C)C)cc1OC
InChIInChI=1S/C19H21Cl2NO5/c1-19(2)11(7-16(20)21)17(19)18(23)27-15(9-22)10-6-13(25-4)14(26-5)8-12(10)24-3/h6-8,11,15,17H,1-5H3
InChIKeyFZSVJTGVHOAQQD-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.41
Rot. Bonds7

About [cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

[cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 134097214) has the molecular formula C19H21Cl2NO5 and a molecular weight of 414.29 g/mol. Its IUPAC name is [cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID134097214
Molecular FormulaC19H21Cl2NO5
Molecular Weight414.29 g/mol
Exact Mass413.08
IUPAC Name[cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOc1cc(OC)c(C(C#N)OC(=O)C2C(C=C(Cl)Cl)C2(C)C)cc1OC
InChIInChI=1S/C19H21Cl2NO5/c1-19(2)11(7-16(20)21)17(19)18(23)27-15(9-22)10-6-13(25-4)14(26-5)8-12(10)24-3/h6-8,11,15,17H,1-5H3
InChIKeyFZSVJTGVHOAQQD-UHFFFAOYSA-N
XLogP4.41
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54095815
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54005947
[cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 88784729
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-bis(trideuteriomethyl)cyclopropane-1-carboxylate
CID 170915528
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
[(R)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88730292
trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140652811
[[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12762885
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
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133

Frequently Asked Questions

What is the IUPAC name of [cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 134097214) is [cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is COc1cc(OC)c(C(C#N)OC(=O)C2C(C=C(Cl)Cl)C2(C)C)cc1OC.
What is the InChIKey of [cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is FZSVJTGVHOAQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO5/c1-19(2)11(7-16(20)21)17(19)18(23)27-15(9-22)10-6-13(25-4)14(26-5)8-12(10)24-3/h6-8,11,15,17H,1-5H3.
What are the key properties of [cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
[cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 414.29 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 134097214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).