[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate

C28H22Cl2FNO3 — CID 87863470

IUPAC[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)C1C(Cl)=Cc1ccc(Cl)cc1
InChIInChI=1S/C28H22Cl2FNO3/c1-28(2)25(21(30)14-17-8-11-19(29)12-9-17)26(28)27(33)35-24(16-32)18-10-13-22(31)23(15-18)34-20-6-4-3-5-7-20/h3-15,24-26H,1-2H3
InChIKeyZATIQCLORSYVPV-UHFFFAOYSA-N
MW510.39 g/mol
LogP7.93
Rot. Bonds7

About [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate

[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 87863470) has the molecular formula C28H22Cl2FNO3 and a molecular weight of 510.39 g/mol. Its IUPAC name is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID87863470
Molecular FormulaC28H22Cl2FNO3
Molecular Weight510.39 g/mol
Exact Mass509.10
IUPAC Name[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)C1C(Cl)=Cc1ccc(Cl)cc1
InChIInChI=1S/C28H22Cl2FNO3/c1-28(2)25(21(30)14-17-8-11-19(29)12-9-17)26(28)27(33)35-24(16-32)18-10-13-22(31)23(15-18)34-20-6-4-3-5-7-20/h3-15,24-26H,1-2H3
InChIKeyZATIQCLORSYVPV-UHFFFAOYSA-N
XLogP7.93
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.39
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-2-chloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 24827031
cis-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87498595
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-bis(trideuteriomethyl)cyclopropane-1-carboxylate
CID 170915528
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
CID 23338858
trans-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]cyclopropane-1-carboxylate
CID 57184251
trans-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57321559
[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-4-fluoro-3,3-bis(fluoromethyl)-2-methoxybut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 70571963
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate
CID 54241750
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
trans-[(R)-(4-fluoro-3-phenoxyphenyl)-phenylmethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87946178

Frequently Asked Questions

What is the IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 87863470) is [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)C1C(Cl)=Cc1ccc(Cl)cc1.
What is the InChIKey of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ZATIQCLORSYVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2FNO3/c1-28(2)25(21(30)14-17-8-11-19(29)12-9-17)26(28)27(33)35-24(16-32)18-10-13-22(31)23(15-18)34-20-6-4-3-5-7-20/h3-15,24-26H,1-2H3.
What are the key properties of [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 510.39 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[1-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 87863470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).