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

C20H20Br2O4 — CID 91727947

IUPACbis[2-(4-bromophenyl)ethyl] butanedioate
SMILESO=C(CCC(=O)OCCc1ccc(Br)cc1)OCCc1ccc(Br)cc1
InChIInChI=1S/C20H20Br2O4/c21-17-5-1-15(2-6-17)11-13-25-19(23)9-10-20(24)26-14-12-16-3-7-18(22)8-4-16/h1-8H,9-14H2
InChIKeyQKUJBWNZIHKZTD-UHFFFAOYSA-N
MW484.18 g/mol
LogP4.86
Rot. Bonds9

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

bis[2-(4-bromophenyl)ethyl] butanedioate (PubChem CID 91727947) has the molecular formula C20H20Br2O4 and a molecular weight of 484.18 g/mol. Its IUPAC name is bis[2-(4-bromophenyl)ethyl] butanedioate.

Molecular Properties

Compound Namebis[2-(4-bromophenyl)ethyl] butanedioate
PubChem CID91727947
Molecular FormulaC20H20Br2O4
Molecular Weight484.18 g/mol
Exact Mass481.97
IUPAC Namebis[2-(4-bromophenyl)ethyl] butanedioate
SMILESO=C(CCC(=O)OCCc1ccc(Br)cc1)OCCc1ccc(Br)cc1
InChIInChI=1S/C20H20Br2O4/c21-17-5-1-15(2-6-17)11-13-25-19(23)9-10-20(24)26-14-12-16-3-7-18(22)8-4-16/h1-8H,9-14H2
InChIKeyQKUJBWNZIHKZTD-UHFFFAOYSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.18
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis[2-(4-bromophenyl)ethyl] butanedioate?
The IUPAC name of bis[2-(4-bromophenyl)ethyl] butanedioate (CID 91727947) is bis[2-(4-bromophenyl)ethyl] butanedioate.
What is the SMILES notation for bis[2-(4-bromophenyl)ethyl] butanedioate?
The canonical SMILES for bis[2-(4-bromophenyl)ethyl] butanedioate is O=C(CCC(=O)OCCc1ccc(Br)cc1)OCCc1ccc(Br)cc1.
What is the InChIKey of bis[2-(4-bromophenyl)ethyl] butanedioate?
The InChIKey is QKUJBWNZIHKZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2O4/c21-17-5-1-15(2-6-17)11-13-25-19(23)9-10-20(24)26-14-12-16-3-7-18(22)8-4-16/h1-8H,9-14H2.
What are the key properties of bis[2-(4-bromophenyl)ethyl] butanedioate?
bis[2-(4-bromophenyl)ethyl] butanedioate has a molecular weight of 484.18 g/mol, XLogP of 4.86, 9 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] butanedioate is sourced from PubChem (CID 91727947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).