methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate

C21H16Br2O3 — CID 162667951

IUPACmethyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cccc(-c3ccccc3)c2Br)c(Br)c1
InChIInChI=1S/C21H16Br2O3/c1-25-21(24)15-10-11-19(18(22)12-15)26-13-16-8-5-9-17(20(16)23)14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyCUQAPLWBCWTEPR-UHFFFAOYSA-N
MW476.16 g/mol
LogP6.24
Rot. Bonds5

About methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate

methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate (PubChem CID 162667951) has the molecular formula C21H16Br2O3 and a molecular weight of 476.16 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate
PubChem CID162667951
Molecular FormulaC21H16Br2O3
Molecular Weight476.16 g/mol
Exact Mass473.95
IUPAC Namemethyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cccc(-c3ccccc3)c2Br)c(Br)c1
InChIInChI=1S/C21H16Br2O3/c1-25-21(24)15-10-11-19(18(22)12-15)26-13-16-8-5-9-17(20(16)23)14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyCUQAPLWBCWTEPR-UHFFFAOYSA-N
XLogP6.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.16
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate (CID 162667951) is methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate is COC(=O)c1ccc(OCc2cccc(-c3ccccc3)c2Br)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate?
The InChIKey is CUQAPLWBCWTEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2O3/c1-25-21(24)15-10-11-19(18(22)12-15)26-13-16-8-5-9-17(20(16)23)14-6-3-2-4-7-14/h2-12H,13H2,1H3.
What are the key properties of methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate?
methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate has a molecular weight of 476.16 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2-bromo-3-phenylphenyl)methoxy]benzoate is sourced from PubChem (CID 162667951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).