1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile

C27H22Cl2FNO — CID 158388349

IUPAC1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)(C=C(Cl)c2ccc(Cl)cc2)C1(C)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C27H22Cl2FNO/c1-25(2)26(3,27(25,17-31)16-22(29)18-9-12-20(28)13-10-18)19-11-14-23(30)24(15-19)32-21-7-5-4-6-8-21/h4-16H,1-3H3
InChIKeyGWQDJLMWMYYXAL-UHFFFAOYSA-N
MW466.38 g/mol
LogP8.36
Rot. Bonds5

About 1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile

1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile (PubChem CID 158388349) has the molecular formula C27H22Cl2FNO and a molecular weight of 466.38 g/mol. Its IUPAC name is 1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile
PubChem CID158388349
Molecular FormulaC27H22Cl2FNO
Molecular Weight466.38 g/mol
Exact Mass465.11
IUPAC Name1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)(C=C(Cl)c2ccc(Cl)cc2)C1(C)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C27H22Cl2FNO/c1-25(2)26(3,27(25,17-31)16-22(29)18-9-12-20(28)13-10-18)19-11-14-23(30)24(15-19)32-21-7-5-4-6-8-21/h4-16H,1-3H3
InChIKeyGWQDJLMWMYYXAL-UHFFFAOYSA-N
XLogP8.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile with MolForge

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Related Compounds

[(R)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88730292
(1S)-2-(2-carboxy-2-fluoroethenyl)-2-cyano-1-[(4-fluoro-3-phenoxyphenyl)methyl]-3,3-dimethylcyclopropane-1-carboxylic acid
CID 57051086
bis(4-fluoro-3-phenoxyphenyl)methanone
CID 67872405
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate
CID 54241750
4-chloro-2-phenoxybenzonitrile
CID 63093062
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87863470
4-[3-[1-(4-chlorophenyl)cyclopropyl]propyl]-1-fluoro-2-phenoxybenzene
CID 21269893
2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 11172199
1-fluoro-4-(2-methylsulfinylprop-1-enyl)-2-phenoxybenzene
CID 54021314
1-fluoro-4-methoxy-2-phenoxybenzene
CID 162127309
1-[1-(4-chlorophenyl)cycloprop-2-en-1-yl]-3-(4-fluoro-3-phenoxyphenyl)propan-2-ol
CID 152746808
1-fluoro-4-[(Z)-2-fluoro-3-[1-(4-fluorophenyl)cyclopropyl]prop-2-enyl]-2-phenoxybenzene
CID 100977614

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile (CID 158388349) is 1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile is CC1(C)C(C#N)(C=C(Cl)c2ccc(Cl)cc2)C1(C)c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of 1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile?
The InChIKey is GWQDJLMWMYYXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2FNO/c1-25(2)26(3,27(25,17-31)16-22(29)18-9-12-20(28)13-10-18)19-11-14-23(30)24(15-19)32-21-7-5-4-6-8-21/h4-16H,1-3H3.
What are the key properties of 1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile?
1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile has a molecular weight of 466.38 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(4-chlorophenyl)ethenyl]-2-(4-fluoro-3-phenoxyphenyl)-2,3,3-trimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 158388349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).