[5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate

C20H20Br2Cl2O2 — CID 172813161

IUPAC[5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(Br)c(Cc2c(C)c(CCl)cc(Br)c2CCl)cc1C
InChIInChI=1S/C20H20Br2Cl2O2/c1-11-4-14(19(21)7-16(11)10-26-13(3)25)5-17-12(2)15(8-23)6-20(22)18(17)9-24/h4,6-7H,5,8-10H2,1-3H3
InChIKeySLOQDSJBPOSBIT-UHFFFAOYSA-N
MW523.09 g/mol
LogP6.96
Rot. Bonds6

About [5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate

[5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate (PubChem CID 172813161) has the molecular formula C20H20Br2Cl2O2 and a molecular weight of 523.09 g/mol. Its IUPAC name is [5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate.

Molecular Properties

Compound Name[5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate
PubChem CID172813161
Molecular FormulaC20H20Br2Cl2O2
Molecular Weight523.09 g/mol
Exact Mass519.92
IUPAC Name[5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(Br)c(Cc2c(C)c(CCl)cc(Br)c2CCl)cc1C
InChIInChI=1S/C20H20Br2Cl2O2/c1-11-4-14(19(21)7-16(11)10-26-13(3)25)5-17-12(2)15(8-23)6-20(22)18(17)9-24/h4,6-7H,5,8-10H2,1-3H3
InChIKeySLOQDSJBPOSBIT-UHFFFAOYSA-N
XLogP6.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.09
LogP ≤ 56.96
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 [5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate?
The IUPAC name of [5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate (CID 172813161) is [5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate.
What is the SMILES notation for [5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate?
The canonical SMILES for [5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate is CC(=O)OCc1cc(Br)c(Cc2c(C)c(CCl)cc(Br)c2CCl)cc1C.
What is the InChIKey of [5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate?
The InChIKey is SLOQDSJBPOSBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2Cl2O2/c1-11-4-14(19(21)7-16(11)10-26-13(3)25)5-17-12(2)15(8-23)6-20(22)18(17)9-24/h4,6-7H,5,8-10H2,1-3H3.
What are the key properties of [5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate?
[5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate has a molecular weight of 523.09 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[[3-bromo-2,5-bis(chloromethyl)-6-methylphenyl]methyl]-2-methylphenyl]methyl acetate is sourced from PubChem (CID 172813161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).