(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate

C18H18Br2O3 — CID 23012970

IUPAC(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
SMILESCc1cc(Br)cc(C)c1OC(=O)c1ccc(OC(C)C)c(Br)c1
InChIInChI=1S/C18H18Br2O3/c1-10(2)22-16-6-5-13(9-15(16)20)18(21)23-17-11(3)7-14(19)8-12(17)4/h5-10H,1-4H3
InChIKeyZWHHLLWRUOSEAD-UHFFFAOYSA-N
MW442.15 g/mol
LogP5.83
Rot. Bonds4

About (4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate

(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate (PubChem CID 23012970) has the molecular formula C18H18Br2O3 and a molecular weight of 442.15 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
PubChem CID23012970
Molecular FormulaC18H18Br2O3
Molecular Weight442.15 g/mol
Exact Mass439.96
IUPAC Name(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
SMILESCc1cc(Br)cc(C)c1OC(=O)c1ccc(OC(C)C)c(Br)c1
InChIInChI=1S/C18H18Br2O3/c1-10(2)22-16-6-5-13(9-15(16)20)18(21)23-17-11(3)7-14(19)8-12(17)4/h5-10H,1-4H3
InChIKeyZWHHLLWRUOSEAD-UHFFFAOYSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.15
LogP ≤ 55.83
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

(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
(2,4-dibromo-6-methylphenyl) 2-propan-2-yloxybenzoate
CID 23013091
(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012982
(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
CID 19181611
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17149644
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591
(2-ethoxy-4-formylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012997
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17200296
[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17138612
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate
CID 17188150

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate (CID 23012970) is (4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate is Cc1cc(Br)cc(C)c1OC(=O)c1ccc(OC(C)C)c(Br)c1.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate?
The InChIKey is ZWHHLLWRUOSEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O3/c1-10(2)22-16-6-5-13(9-15(16)20)18(21)23-17-11(3)7-14(19)8-12(17)4/h5-10H,1-4H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate?
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate has a molecular weight of 442.15 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate is sourced from PubChem (CID 23012970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).