1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H22Br2O3 — CID 12855373

IUPAC1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(OC(=O)C1C(C=C(Br)Br)C1(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H22Br2O3/c1-14(26-21(25)20-18(13-19(23)24)22(20,2)3)15-8-7-11-17(12-15)27-16-9-5-4-6-10-16/h4-14,18,20H,1-3H3
InChIKeyNIWDGVOTBIDKFZ-UHFFFAOYSA-N
MW494.22 g/mol
LogP6.99
Rot. Bonds6

About 1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 12855373) has the molecular formula C22H22Br2O3 and a molecular weight of 494.22 g/mol. Its IUPAC name is 1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID12855373
Molecular FormulaC22H22Br2O3
Molecular Weight494.22 g/mol
Exact Mass491.99
IUPAC Name1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(OC(=O)C1C(C=C(Br)Br)C1(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H22Br2O3/c1-14(26-21(25)20-18(13-19(23)24)22(20,2)3)15-8-7-11-17(12-15)27-16-9-5-4-6-10-16/h4-14,18,20H,1-3H3
InChIKeyNIWDGVOTBIDKFZ-UHFFFAOYSA-N
XLogP6.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.22
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;hydride;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 172999698
cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54340914
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54142354
[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
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
trans-[cyano-(4-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 6432598
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
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89179635
trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169436797
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 12855373) is 1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(OC(=O)C1C(C=C(Br)Br)C1(C)C)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is NIWDGVOTBIDKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2O3/c1-14(26-21(25)20-18(13-19(23)24)22(20,2)3)15-8-7-11-17(12-15)27-16-9-5-4-6-10-16/h4-14,18,20H,1-3H3.
What are the key properties of 1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 494.22 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 12855373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).