bis[(2,5-dibromophenyl)methyl] hexanedioate

C20H18Br4O4 — CID 57275972

IUPACbis[(2,5-dibromophenyl)methyl] hexanedioate
SMILESO=C(CCCCC(=O)OCc1cc(Br)ccc1Br)OCc1cc(Br)ccc1Br
InChIInChI=1S/C20H18Br4O4/c21-15-5-7-17(23)13(9-15)11-27-19(25)3-1-2-4-20(26)28-12-14-10-16(22)6-8-18(14)24/h5-10H,1-4,11-12H2
InChIKeyUNZMVLQMKQYGEV-UHFFFAOYSA-N
MW641.98 g/mol
LogP7.08
Rot. Bonds9

About bis[(2,5-dibromophenyl)methyl] hexanedioate

bis[(2,5-dibromophenyl)methyl] hexanedioate (PubChem CID 57275972) has the molecular formula C20H18Br4O4 and a molecular weight of 641.98 g/mol. Its IUPAC name is bis[(2,5-dibromophenyl)methyl] hexanedioate.

Molecular Properties

Compound Namebis[(2,5-dibromophenyl)methyl] hexanedioate
PubChem CID57275972
Molecular FormulaC20H18Br4O4
Molecular Weight641.98 g/mol
Exact Mass637.79
IUPAC Namebis[(2,5-dibromophenyl)methyl] hexanedioate
SMILESO=C(CCCCC(=O)OCc1cc(Br)ccc1Br)OCc1cc(Br)ccc1Br
InChIInChI=1S/C20H18Br4O4/c21-15-5-7-17(23)13(9-15)11-27-19(25)3-1-2-4-20(26)28-12-14-10-16(22)6-8-18(14)24/h5-10H,1-4,11-12H2
InChIKeyUNZMVLQMKQYGEV-UHFFFAOYSA-N
XLogP7.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.98
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate
CID 91734726
1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708965
5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
CID 91708974
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
CID 91702955
bis[(2,4-dibromophenyl)methyl] carbonate
CID 164884274
(3,4-dibromophenyl)methyl tetradecanoate
CID 23119739
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
1-bromo-3-(2,5-dibromophenyl)propan-2-one
CID 130837160
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468

Frequently Asked Questions

What is the IUPAC name of bis[(2,5-dibromophenyl)methyl] hexanedioate?
The IUPAC name of bis[(2,5-dibromophenyl)methyl] hexanedioate (CID 57275972) is bis[(2,5-dibromophenyl)methyl] hexanedioate.
What is the SMILES notation for bis[(2,5-dibromophenyl)methyl] hexanedioate?
The canonical SMILES for bis[(2,5-dibromophenyl)methyl] hexanedioate is O=C(CCCCC(=O)OCc1cc(Br)ccc1Br)OCc1cc(Br)ccc1Br.
What is the InChIKey of bis[(2,5-dibromophenyl)methyl] hexanedioate?
The InChIKey is UNZMVLQMKQYGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br4O4/c21-15-5-7-17(23)13(9-15)11-27-19(25)3-1-2-4-20(26)28-12-14-10-16(22)6-8-18(14)24/h5-10H,1-4,11-12H2.
What are the key properties of bis[(2,5-dibromophenyl)methyl] hexanedioate?
bis[(2,5-dibromophenyl)methyl] hexanedioate has a molecular weight of 641.98 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,5-dibromophenyl)methyl] hexanedioate is sourced from PubChem (CID 57275972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).