bis[2-(4-bromophenyl)ethyl] pentanedioate

C21H22Br2O4 — CID 91727849

IUPACbis[2-(4-bromophenyl)ethyl] pentanedioate
SMILESO=C(CCCC(=O)OCCc1ccc(Br)cc1)OCCc1ccc(Br)cc1
InChIInChI=1S/C21H22Br2O4/c22-18-8-4-16(5-9-18)12-14-26-20(24)2-1-3-21(25)27-15-13-17-6-10-19(23)11-7-17/h4-11H,1-3,12-15H2
InChIKeyWGIZTGCIEMOFAQ-UHFFFAOYSA-N
MW498.21 g/mol
LogP5.25
Rot. Bonds10

About bis[2-(4-bromophenyl)ethyl] pentanedioate

bis[2-(4-bromophenyl)ethyl] pentanedioate (PubChem CID 91727849) has the molecular formula C21H22Br2O4 and a molecular weight of 498.21 g/mol. Its IUPAC name is bis[2-(4-bromophenyl)ethyl] pentanedioate.

Molecular Properties

Compound Namebis[2-(4-bromophenyl)ethyl] pentanedioate
PubChem CID91727849
Molecular FormulaC21H22Br2O4
Molecular Weight498.21 g/mol
Exact Mass495.99
IUPAC Namebis[2-(4-bromophenyl)ethyl] pentanedioate
SMILESO=C(CCCC(=O)OCCc1ccc(Br)cc1)OCCc1ccc(Br)cc1
InChIInChI=1S/C21H22Br2O4/c22-18-8-4-16(5-9-18)12-14-26-20(24)2-1-3-21(25)27-15-13-17-6-10-19(23)11-7-17/h4-11H,1-3,12-15H2
InChIKeyWGIZTGCIEMOFAQ-UHFFFAOYSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.21
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
CID 91727945
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
CID 91727895
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
CID 91727902

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-bromophenyl)ethyl] pentanedioate?
The IUPAC name of bis[2-(4-bromophenyl)ethyl] pentanedioate (CID 91727849) is bis[2-(4-bromophenyl)ethyl] pentanedioate.
What is the SMILES notation for bis[2-(4-bromophenyl)ethyl] pentanedioate?
The canonical SMILES for bis[2-(4-bromophenyl)ethyl] pentanedioate is O=C(CCCC(=O)OCCc1ccc(Br)cc1)OCCc1ccc(Br)cc1.
What is the InChIKey of bis[2-(4-bromophenyl)ethyl] pentanedioate?
The InChIKey is WGIZTGCIEMOFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2O4/c22-18-8-4-16(5-9-18)12-14-26-20(24)2-1-3-21(25)27-15-13-17-6-10-19(23)11-7-17/h4-11H,1-3,12-15H2.
What are the key properties of bis[2-(4-bromophenyl)ethyl] pentanedioate?
bis[2-(4-bromophenyl)ethyl] pentanedioate has a molecular weight of 498.21 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-bromophenyl)ethyl] pentanedioate is sourced from PubChem (CID 91727849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).