[[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate

C20H14Cl3F2NO3 — CID 13044707

IUPAC[[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate
SMILESCC1(Cl)C(C(=O)OC(C#N)c2cccc(Oc3ccc(Cl)cc3)c2)C1(Cl)C(F)F
InChIInChI=1S/C20H14Cl3F2NO3/c1-19(22)16(20(19,23)18(24)25)17(27)29-15(10-26)11-3-2-4-14(9-11)28-13-7-5-12(21)6-8-13/h2-9,15-16,18H,1H3
InChIKeyJFXZUMFIJCNOJX-UHFFFAOYSA-N
MW460.69 g/mol
LogP6.11
Rot. Bonds6

About [[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate

[[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate (PubChem CID 13044707) has the molecular formula C20H14Cl3F2NO3 and a molecular weight of 460.69 g/mol. Its IUPAC name is [[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate
PubChem CID13044707
Molecular FormulaC20H14Cl3F2NO3
Molecular Weight460.69 g/mol
Exact Mass459.00
IUPAC Name[[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate
SMILESCC1(Cl)C(C(=O)OC(C#N)c2cccc(Oc3ccc(Cl)cc3)c2)C1(Cl)C(F)F
InChIInChI=1S/C20H14Cl3F2NO3/c1-19(22)16(20(19,23)18(24)25)17(27)29-15(10-26)11-3-2-4-14(9-11)28-13-7-5-12(21)6-8-13/h2-9,15-16,18H,1H3
InChIKeyJFXZUMFIJCNOJX-UHFFFAOYSA-N
XLogP6.11
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
CID 12953348
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
[cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate
CID 13344944
[cyano-[3-(2,3,4,5,6-pentadeuterio(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxyphenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 169440431
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
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 13244095
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
[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] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683

Frequently Asked Questions

What is the IUPAC name of [[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate?
The IUPAC name of [[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate (CID 13044707) is [[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for [[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate is CC1(Cl)C(C(=O)OC(C#N)c2cccc(Oc3ccc(Cl)cc3)c2)C1(Cl)C(F)F.
What is the InChIKey of [[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate?
The InChIKey is JFXZUMFIJCNOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F2NO3/c1-19(22)16(20(19,23)18(24)25)17(27)29-15(10-26)11-3-2-4-14(9-11)28-13-7-5-12(21)6-8-13/h2-9,15-16,18H,1H3.
What are the key properties of [[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate?
[[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate has a molecular weight of 460.69 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 13044707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).