[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C18H15Cl4NO3 — CID 54095815

IUPAC[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(OC=C(Cl)Cl)c1
InChIInChI=1S/C18H15Cl4NO3/c1-18(2)12(7-14(19)20)16(18)17(24)26-13(8-23)10-4-3-5-11(6-10)25-9-15(21)22/h3-7,9,12-13,16H,1-2H3
InChIKeyMXAFHYNTWWZGCW-UHFFFAOYSA-N
MW435.13 g/mol
LogP6.04
Rot. Bonds6

About [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54095815) has the molecular formula C18H15Cl4NO3 and a molecular weight of 435.13 g/mol. Its IUPAC name is [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54095815
Molecular FormulaC18H15Cl4NO3
Molecular Weight435.13 g/mol
Exact Mass432.98
IUPAC Name[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(OC=C(Cl)Cl)c1
InChIInChI=1S/C18H15Cl4NO3/c1-18(2)12(7-14(19)20)16(18)17(24)26-13(8-23)10-4-3-5-11(6-10)25-9-15(21)22/h3-7,9,12-13,16H,1-2H3
InChIKeyMXAFHYNTWWZGCW-UHFFFAOYSA-N
XLogP6.04
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.13
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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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-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
cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54005947
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
trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140652811
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
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate
CID 87602511
[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

Frequently Asked Questions

What is the IUPAC name of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54095815) is [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(OC=C(Cl)Cl)c1.
What is the InChIKey of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MXAFHYNTWWZGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl4NO3/c1-18(2)12(7-14(19)20)16(18)17(24)26-13(8-23)10-4-3-5-11(6-10)25-9-15(21)22/h3-7,9,12-13,16H,1-2H3.
What are the key properties of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 435.13 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54095815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).