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

C22H19F2NO3 — CID 12805552

IUPAC[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H19F2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3
InChIKeyFWHRNWVIAOTDRA-UHFFFAOYSA-N
MW383.39 g/mol
LogP5.64
Rot. Bonds6

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

[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 12805552) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID12805552
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H19F2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3
InChIKeyFWHRNWVIAOTDRA-UHFFFAOYSA-N
XLogP5.64
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.39
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
CID 12783454
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 123886222
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87558401
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
sodium;hydride;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 172999698
[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-[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-[(Z)-2-chloro-3,3,4-trifluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88774655

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 12805552) is [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is FWHRNWVIAOTDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 383.39 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 12805552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).