[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C24H22Br2Cl2O3 — CID 54142354

IUPAC[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC=C(Cl)C(OC(=O)C1C(C=C(Br)Br)C1(C)C)c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H22Br2Cl2O3/c1-4-19(28)22(31-23(29)21-18(13-20(25)26)24(21,2)3)14-6-5-7-17(12-14)30-16-10-8-15(27)9-11-16/h4-13,18,21-22H,1-3H3
InChIKeyOBZBWVJTVJIHBY-UHFFFAOYSA-N
MW589.15 g/mol
LogP8.76
Rot. Bonds7

About [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54142354) has the molecular formula C24H22Br2Cl2O3 and a molecular weight of 589.15 g/mol. Its IUPAC name is [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54142354
Molecular FormulaC24H22Br2Cl2O3
Molecular Weight589.15 g/mol
Exact Mass585.93
IUPAC Name[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC=C(Cl)C(OC(=O)C1C(C=C(Br)Br)C1(C)C)c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H22Br2Cl2O3/c1-4-19(28)22(31-23(29)21-18(13-20(25)26)24(21,2)3)14-6-5-7-17(12-14)30-16-10-8-15(27)9-11-16/h4-13,18,21-22H,1-3H3
InChIKeyOBZBWVJTVJIHBY-UHFFFAOYSA-N
XLogP8.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.15
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12855373
cis-[(1R)-2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;cis-[(1S)-2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169435500
trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169436797
sodium;hydride;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 172999698
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 54135316
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87864896
cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54340914
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
1-[3-(4-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12783376
1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89179635
trans-[cyano-(4-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 6432598

Frequently Asked Questions

What is the IUPAC name of [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54142354) is [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC=C(Cl)C(OC(=O)C1C(C=C(Br)Br)C1(C)C)c1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OBZBWVJTVJIHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2Cl2O3/c1-4-19(28)22(31-23(29)21-18(13-20(25)26)24(21,2)3)14-6-5-7-17(12-14)30-16-10-8-15(27)9-11-16/h4-13,18,21-22H,1-3H3.
What are the key properties of [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 589.15 g/mol, XLogP of 8.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54142354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).