1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C22H19Cl2NO3 — CID 18758404

IUPAC1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(Cl)Cl)C1(C(=O)O)C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H19Cl2NO3/c1-21(2)18(12-19(23)24)22(21,20(26)27)17(13-25)14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h3-12,17-18H,1-2H3,(H,26,27)
InChIKeyIFEMCSICGXTDGN-UHFFFAOYSA-N
MW416.30 g/mol
LogP6.13
Rot. Bonds6

About 1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 18758404) has the molecular formula C22H19Cl2NO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is 1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID18758404
Molecular FormulaC22H19Cl2NO3
Molecular Weight416.30 g/mol
Exact Mass415.07
IUPAC Name1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(Cl)Cl)C1(C(=O)O)C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H19Cl2NO3/c1-21(2)18(12-19(23)24)22(21,20(26)27)17(13-25)14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h3-12,17-18H,1-2H3,(H,26,27)
InChIKeyIFEMCSICGXTDGN-UHFFFAOYSA-N
XLogP6.13
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88687128
cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70477035
cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 70476939
cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70420382
cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid
CID 70267785
cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70477048
2-[cyano-(3-phenoxyphenyl)methyl]-2-(2,2-dichloroethenyl)-3,3-dimethylcyclopropane-1-carboxylic acid
CID 20545932
cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70420457
cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(cyclobutylmethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54008714
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-1-[cyano-(3-pyridin-2-yloxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 154480537
cis-(1R,3S)-3-(2-carboxy-2-fluoroethenyl)-1-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70467135

Frequently Asked Questions

What is the IUPAC name of 1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 18758404) is 1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C=C(Cl)Cl)C1(C(=O)O)C(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is IFEMCSICGXTDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO3/c1-21(2)18(12-19(23)24)22(21,20(26)27)17(13-25)14-7-6-10-16(11-14)28-15-8-4-3-5-9-15/h3-12,17-18H,1-2H3,(H,26,27).
What are the key properties of 1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 416.30 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 18758404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).