[3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate

C23H20Br2O2 — CID 102160109

IUPAC[3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate
SMILESO=C(OCc1cc(CBr)cc(CBr)c1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C23H20Br2O2/c24-14-18-10-19(15-25)12-20(11-18)16-27-23(26)22-9-5-4-8-21(22)13-17-6-2-1-3-7-17/h1-12H,13-16H2
InChIKeyJAYSRNVYSWZESH-UHFFFAOYSA-N
MW488.22 g/mol
LogP6.42
Rot. Bonds7

About [3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate

[3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate (PubChem CID 102160109) has the molecular formula C23H20Br2O2 and a molecular weight of 488.22 g/mol. Its IUPAC name is [3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate.

Molecular Properties

Compound Name[3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate
PubChem CID102160109
Molecular FormulaC23H20Br2O2
Molecular Weight488.22 g/mol
Exact Mass485.98
IUPAC Name[3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate
SMILESO=C(OCc1cc(CBr)cc(CBr)c1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C23H20Br2O2/c24-14-18-10-19(15-25)12-20(11-18)16-27-23(26)22-9-5-4-8-21(22)13-17-6-2-1-3-7-17/h1-12H,13-16H2
InChIKeyJAYSRNVYSWZESH-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.22
LogP ≤ 56.42
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

(2-bromophenyl)methyl 2-benzylbenzoate
CID 7809558
[3,5-bis(bromomethyl)phenyl]methyl benzoate
CID 102160107
benzyl 2,4-dibenzylbenzoate
CID 22352888
(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate
CID 3008595
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2338198
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2334993
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate
CID 16528099
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-benzylbenzoate
CID 7809464
[(2S)-1-amino-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7382431
[3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate
CID 143438092
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate?
The IUPAC name of [3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate (CID 102160109) is [3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate.
What is the SMILES notation for [3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate?
The canonical SMILES for [3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate is O=C(OCc1cc(CBr)cc(CBr)c1)c1ccccc1Cc1ccccc1.
What is the InChIKey of [3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate?
The InChIKey is JAYSRNVYSWZESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2O2/c24-14-18-10-19(15-25)12-20(11-18)16-27-23(26)22-9-5-4-8-21(22)13-17-6-2-1-3-7-17/h1-12H,13-16H2.
What are the key properties of [3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate?
[3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate has a molecular weight of 488.22 g/mol, XLogP of 6.42, 7 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 2-benzylbenzoate is sourced from PubChem (CID 102160109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).