methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate

C27H18Br2O3 — CID 135024629

IUPACmethyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2-c2ccc(Br)cc2)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C27H18Br2O3/c1-32-27(31)25-16-19(10-15-23(25)18-8-13-21(29)14-9-18)26(30)24-5-3-2-4-22(24)17-6-11-20(28)12-7-17/h2-16H,1H3
InChIKeyIAMPZQGRBUIDCK-UHFFFAOYSA-N
MW550.25 g/mol
LogP7.56
Rot. Bonds5

About methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate

methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate (PubChem CID 135024629) has the molecular formula C27H18Br2O3 and a molecular weight of 550.25 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate
PubChem CID135024629
Molecular FormulaC27H18Br2O3
Molecular Weight550.25 g/mol
Exact Mass547.96
IUPAC Namemethyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2-c2ccc(Br)cc2)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C27H18Br2O3/c1-32-27(31)25-16-19(10-15-23(25)18-8-13-21(29)14-9-18)26(30)24-5-3-2-4-22(24)17-6-11-20(28)12-7-17/h2-16H,1H3
InChIKeyIAMPZQGRBUIDCK-UHFFFAOYSA-N
XLogP7.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.25
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate?
The IUPAC name of methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate (CID 135024629) is methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate is COC(=O)c1cc(C(=O)c2ccccc2-c2ccc(Br)cc2)ccc1-c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate?
The InChIKey is IAMPZQGRBUIDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Br2O3/c1-32-27(31)25-16-19(10-15-23(25)18-8-13-21(29)14-9-18)26(30)24-5-3-2-4-22(24)17-6-11-20(28)12-7-17/h2-16H,1H3.
What are the key properties of methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate?
methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate has a molecular weight of 550.25 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate is sourced from PubChem (CID 135024629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).