propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate

C19H18Br2O5 — CID 17160862

IUPACpropan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Oc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C19H18Br2O5/c1-11(2)25-19(23)13-4-6-15(7-5-13)26-17(22)10-24-18-12(3)8-14(20)9-16(18)21/h4-9,11H,10H2,1-3H3
InChIKeyUJVKJQBZVHXSJW-UHFFFAOYSA-N
MW486.16 g/mol
LogP5.07
Rot. Bonds6

About propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate

propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate (PubChem CID 17160862) has the molecular formula C19H18Br2O5 and a molecular weight of 486.16 g/mol. Its IUPAC name is propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
PubChem CID17160862
Molecular FormulaC19H18Br2O5
Molecular Weight486.16 g/mol
Exact Mass483.95
IUPAC Namepropan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Oc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C19H18Br2O5/c1-11(2)25-19(23)13-4-6-15(7-5-13)26-17(22)10-24-18-12(3)8-14(20)9-16(18)21/h4-9,11H,10H2,1-3H3
InChIKeyUJVKJQBZVHXSJW-UHFFFAOYSA-N
XLogP5.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.16
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011041
(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011020
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591
(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011034
propan-2-yl 4-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17160841
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 17160818
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 19205825
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952364
2-(2,4-dibromo-6-methylphenoxy)acetate
CID 6921474

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate?
The IUPAC name of propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate (CID 17160862) is propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate is Cc1cc(Br)cc(Br)c1OCC(=O)Oc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate?
The InChIKey is UJVKJQBZVHXSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2O5/c1-11(2)25-19(23)13-4-6-15(7-5-13)26-17(22)10-24-18-12(3)8-14(20)9-16(18)21/h4-9,11H,10H2,1-3H3.
What are the key properties of propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate?
propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate has a molecular weight of 486.16 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17160862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).