[3,5-bis(bromomethyl)phenyl]methyl benzoate

C16H14Br2O2 — CID 102160107

IUPAC[3,5-bis(bromomethyl)phenyl]methyl benzoate
SMILESO=C(OCc1cc(CBr)cc(CBr)c1)c1ccccc1
InChIInChI=1S/C16H14Br2O2/c17-9-12-6-13(10-18)8-14(7-12)11-20-16(19)15-4-2-1-3-5-15/h1-8H,9-11H2
InChIKeyDUZLKPIHNVXGAP-UHFFFAOYSA-N
MW398.09 g/mol
LogP4.83
Rot. Bonds5

About [3,5-bis(bromomethyl)phenyl]methyl benzoate

[3,5-bis(bromomethyl)phenyl]methyl benzoate (PubChem CID 102160107) has the molecular formula C16H14Br2O2 and a molecular weight of 398.09 g/mol. Its IUPAC name is [3,5-bis(bromomethyl)phenyl]methyl benzoate.

Molecular Properties

Compound Name[3,5-bis(bromomethyl)phenyl]methyl benzoate
PubChem CID102160107
Molecular FormulaC16H14Br2O2
Molecular Weight398.09 g/mol
Exact Mass395.94
IUPAC Name[3,5-bis(bromomethyl)phenyl]methyl benzoate
SMILESO=C(OCc1cc(CBr)cc(CBr)c1)c1ccccc1
InChIInChI=1S/C16H14Br2O2/c17-9-12-6-13(10-18)8-14(7-12)11-20-16(19)15-4-2-1-3-5-15/h1-8H,9-11H2
InChIKeyDUZLKPIHNVXGAP-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.09
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl benzoate
CID 2345
[3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate
CID 102160109
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
benzyl acetate;benzyl benzoate
CID 158805672
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl 4-bromobenzoate
CID 603177
benzyl 3-hydroxybenzoate
CID 11736317
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate
CID 68504536
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
benzyl 4-acetylbenzoate
CID 590101

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(bromomethyl)phenyl]methyl benzoate?
The IUPAC name of [3,5-bis(bromomethyl)phenyl]methyl benzoate (CID 102160107) is [3,5-bis(bromomethyl)phenyl]methyl benzoate.
What is the SMILES notation for [3,5-bis(bromomethyl)phenyl]methyl benzoate?
The canonical SMILES for [3,5-bis(bromomethyl)phenyl]methyl benzoate is O=C(OCc1cc(CBr)cc(CBr)c1)c1ccccc1.
What is the InChIKey of [3,5-bis(bromomethyl)phenyl]methyl benzoate?
The InChIKey is DUZLKPIHNVXGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O2/c17-9-12-6-13(10-18)8-14(7-12)11-20-16(19)15-4-2-1-3-5-15/h1-8H,9-11H2.
What are the key properties of [3,5-bis(bromomethyl)phenyl]methyl benzoate?
[3,5-bis(bromomethyl)phenyl]methyl benzoate has a molecular weight of 398.09 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(bromomethyl)phenyl]methyl benzoate is sourced from PubChem (CID 102160107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).