bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate

C22H14Br4O6 — CID 176845683

IUPACbis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate
SMILESO=C(OCc1cc(Br)cc(Br)c1O)c1cccc(C(=O)OCc2cc(Br)cc(Br)c2O)c1
InChIInChI=1S/C22H14Br4O6/c23-15-5-13(19(27)17(25)7-15)9-31-21(29)11-2-1-3-12(4-11)22(30)32-10-14-6-16(24)8-18(26)20(14)28/h1-8,27-28H,9-10H2
InChIKeyIHOMQFHYZHHJRU-UHFFFAOYSA-N
MW693.96 g/mol
LogP6.86
Rot. Bonds6

About bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate

bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate (PubChem CID 176845683) has the molecular formula C22H14Br4O6 and a molecular weight of 693.96 g/mol. Its IUPAC name is bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate
PubChem CID176845683
Molecular FormulaC22H14Br4O6
Molecular Weight693.96 g/mol
Exact Mass689.75
IUPAC Namebis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate
SMILESO=C(OCc1cc(Br)cc(Br)c1O)c1cccc(C(=O)OCc2cc(Br)cc(Br)c2O)c1
InChIInChI=1S/C22H14Br4O6/c23-15-5-13(19(27)17(25)7-15)9-31-21(29)11-2-1-3-12(4-11)22(30)32-10-14-6-16(24)8-18(26)20(14)28/h1-8,27-28H,9-10H2
InChIKeyIHOMQFHYZHHJRU-UHFFFAOYSA-N
XLogP6.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.96
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-3,5-dibromophenyl)methyl benzoate
CID 154191248
(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
CID 7663223
(2-bromophenyl)methyl 3-sulfanylbenzoate
CID 107019010
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate
CID 8821021
diethyl benzene-1,3-dicarboxylate
CID 12491
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
CID 7959085
(4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate
CID 8803838
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-(4-bromo-3-methylphenoxy)benzoate
CID 58853613

Frequently Asked Questions

What is the IUPAC name of bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate (CID 176845683) is bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate is O=C(OCc1cc(Br)cc(Br)c1O)c1cccc(C(=O)OCc2cc(Br)cc(Br)c2O)c1.
What is the InChIKey of bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate?
The InChIKey is IHOMQFHYZHHJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br4O6/c23-15-5-13(19(27)17(25)7-15)9-31-21(29)11-2-1-3-12(4-11)22(30)32-10-14-6-16(24)8-18(26)20(14)28/h1-8,27-28H,9-10H2.
What are the key properties of bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate?
bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate has a molecular weight of 693.96 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 176845683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).