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

C44H38Cl4N2O6 — CID 131698687

IUPAC2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C#N)(C=C(Cl)Cl)C1(Cc1cccc(Oc2ccccc2)c1)C(=O)O.CC1(C)C(C#N)(C=C(Cl)Cl)C1(Cc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/2C22H19Cl2NO3/c2*1-20(2)21(14-25,13-18(23)24)22(20,19(26)27)12-15-7-6-10-17(11-15)28-16-8-4-3-5-9-16/h2*3-11,13H,12H2,1-2H3,(H,26,27)
InChIKeyAGMIVIBUZGXVNK-UHFFFAOYSA-N
MW832.61 g/mol
LogP11.92
Rot. Bonds12

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

2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 131698687) has the molecular formula C44H38Cl4N2O6 and a molecular weight of 832.61 g/mol. Its IUPAC name is 2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID131698687
Molecular FormulaC44H38Cl4N2O6
Molecular Weight832.61 g/mol
Exact Mass830.15
IUPAC Name2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C#N)(C=C(Cl)Cl)C1(Cc1cccc(Oc2ccccc2)c1)C(=O)O.CC1(C)C(C#N)(C=C(Cl)Cl)C1(Cc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/2C22H19Cl2NO3/c2*1-20(2)21(14-25,13-18(23)24)22(20,19(26)27)12-15-7-6-10-17(11-15)28-16-8-4-3-5-9-16/h2*3-11,13H,12H2,1-2H3,(H,26,27)
InChIKeyAGMIVIBUZGXVNK-UHFFFAOYSA-N
XLogP11.92
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.61
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid
CID 57051086
trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 88740195
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 71317630
trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 18595466
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
2-[cyano-(3-phenoxyphenyl)methyl]-2-(2,2-dichloroethenyl)-3,3-dimethylcyclopropane-1-carboxylic acid
CID 20545932
[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 141003644
cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 57346388
1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18758404
N-ethyl-2-[(3-phenoxyphenyl)methylamino]acetamide
CID 43398912
3-(3-ethylphenoxy)benzonitrile
CID 66843456

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid (CID 131698687) is 2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid is CC1(C)C(C#N)(C=C(Cl)Cl)C1(Cc1cccc(Oc2ccccc2)c1)C(=O)O.CC1(C)C(C#N)(C=C(Cl)Cl)C1(Cc1cccc(Oc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is AGMIVIBUZGXVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19Cl2NO3/c2*1-20(2)21(14-25,13-18(23)24)22(20,19(26)27)12-15-7-6-10-17(11-15)28-16-8-4-3-5-9-16/h2*3-11,13H,12H2,1-2H3,(H,26,27).
What are the key properties of 2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 832.61 g/mol, XLogP of 11.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 131698687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).