methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate

C22H18Br2O2 — CID 4193351

IUPACmethyl 2,6-bis[4-(bromomethyl)phenyl]benzoate
SMILESCOC(=O)c1c(-c2ccc(CBr)cc2)cccc1-c1ccc(CBr)cc1
InChIInChI=1S/C22H18Br2O2/c1-26-22(25)21-19(17-9-5-15(13-23)6-10-17)3-2-4-20(21)18-11-7-16(14-24)8-12-18/h2-12H,13-14H2,1H3
InChIKeyBCNPLMFMLWKIEE-UHFFFAOYSA-N
MW474.19 g/mol
LogP6.60
Rot. Bonds5

About methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate

methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate (PubChem CID 4193351) has the molecular formula C22H18Br2O2 and a molecular weight of 474.19 g/mol. Its IUPAC name is methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2,6-bis[4-(bromomethyl)phenyl]benzoate
PubChem CID4193351
Molecular FormulaC22H18Br2O2
Molecular Weight474.19 g/mol
Exact Mass471.97
IUPAC Namemethyl 2,6-bis[4-(bromomethyl)phenyl]benzoate
SMILESCOC(=O)c1c(-c2ccc(CBr)cc2)cccc1-c1ccc(CBr)cc1
InChIInChI=1S/C22H18Br2O2/c1-26-22(25)21-19(17-9-5-15(13-23)6-10-17)3-2-4-20(21)18-11-7-16(14-24)8-12-18/h2-12H,13-14H2,1H3
InChIKeyBCNPLMFMLWKIEE-UHFFFAOYSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.19
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate?
The IUPAC name of methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate (CID 4193351) is methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate?
The canonical SMILES for methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate is COC(=O)c1c(-c2ccc(CBr)cc2)cccc1-c1ccc(CBr)cc1.
What is the InChIKey of methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate?
The InChIKey is BCNPLMFMLWKIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2O2/c1-26-22(25)21-19(17-9-5-15(13-23)6-10-17)3-2-4-20(21)18-11-7-16(14-24)8-12-18/h2-12H,13-14H2,1H3.
What are the key properties of methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate?
methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate has a molecular weight of 474.19 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis[4-(bromomethyl)phenyl]benzoate is sourced from PubChem (CID 4193351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).