(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate

C18H18Br2O3 — CID 23011591

IUPAC(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
SMILESCc1cc(Br)cc(Br)c1OC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C18H18Br2O3/c1-11(2)10-22-15-6-4-13(5-7-15)18(21)23-17-12(3)8-14(19)9-16(17)20/h4-9,11H,10H2,1-3H3
InChIKeyGGJJVFHDNCKLMU-UHFFFAOYSA-N
MW442.15 g/mol
LogP5.77
Rot. Bonds5

About (2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate

(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate (PubChem CID 23011591) has the molecular formula C18H18Br2O3 and a molecular weight of 442.15 g/mol. Its IUPAC name is (2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
PubChem CID23011591
Molecular FormulaC18H18Br2O3
Molecular Weight442.15 g/mol
Exact Mass439.96
IUPAC Name(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
SMILESCc1cc(Br)cc(Br)c1OC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C18H18Br2O3/c1-11(2)10-22-15-6-4-13(5-7-15)18(21)23-17-12(3)8-14(19)9-16(17)20/h4-9,11H,10H2,1-3H3
InChIKeyGGJJVFHDNCKLMU-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.15
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17149590
propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17160862
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
N'-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]-4-(2-methylpropoxy)benzohydrazide
CID 4961190
(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
CID 17188163
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012970
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012747
(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011775
(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011778

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate?
The IUPAC name of (2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate (CID 23011591) is (2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for (2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate?
The canonical SMILES for (2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate is Cc1cc(Br)cc(Br)c1OC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of (2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate?
The InChIKey is GGJJVFHDNCKLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O3/c1-11(2)10-22-15-6-4-13(5-7-15)18(21)23-17-12(3)8-14(19)9-16(17)20/h4-9,11H,10H2,1-3H3.
What are the key properties of (2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate?
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate has a molecular weight of 442.15 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 23011591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).