methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate

C16H11Br5O5 — CID 71665372

IUPACmethyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate
SMILESCOC(=O)c1c(C)c(Br)c(Oc2c(Br)c(C)c(Br)c(O)c2Br)c(Br)c1O
InChIInChI=1S/C16H11Br5O5/c1-4-6(16(24)25-3)12(22)10(20)14(8(4)18)26-15-9(19)5(2)7(17)13(23)11(15)21/h22-23H,1-3H3
InChIKeyPEXFIMIKFFUEMF-UHFFFAOYSA-N
MW682.78 g/mol
LogP7.11
Rot. Bonds3

About methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate

methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate (PubChem CID 71665372) has the molecular formula C16H11Br5O5 and a molecular weight of 682.78 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate
PubChem CID71665372
Molecular FormulaC16H11Br5O5
Molecular Weight682.78 g/mol
Exact Mass677.65
IUPAC Namemethyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate
SMILESCOC(=O)c1c(C)c(Br)c(Oc2c(Br)c(C)c(Br)c(O)c2Br)c(Br)c1O
InChIInChI=1S/C16H11Br5O5/c1-4-6(16(24)25-3)12(22)10(20)14(8(4)18)26-15-9(19)5(2)7(17)13(23)11(15)21/h22-23H,1-3H3
InChIKeyPEXFIMIKFFUEMF-UHFFFAOYSA-N
XLogP7.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate with MolForge

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Related Compounds

methyl 2-bromo-3,4,5,6-tetramethylbenzoate
CID 617466
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235
methyl 5-amino-2-hydroxy-3-methoxy-4,6-dimethylbenzoate
CID 84689679
methyl 2,6-dibromo-3,5-dihydroxybenzoate
CID 2748027
trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
CID 58142568
methyl 6-bromo-3-hydroxy-2-methylbenzoate
CID 77058981
dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
CID 164920115
methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
CID 140966674
methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
CID 601423
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
CID 121224482
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
methyl 7-bromo-5-hydroxy-4,8-dimethoxy-6-methylnaphthalene-2-carboxylate
CID 13158265

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate (CID 71665372) is methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate is COC(=O)c1c(C)c(Br)c(Oc2c(Br)c(C)c(Br)c(O)c2Br)c(Br)c1O.
What is the InChIKey of methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate?
The InChIKey is PEXFIMIKFFUEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br5O5/c1-4-6(16(24)25-3)12(22)10(20)14(8(4)18)26-15-9(19)5(2)7(17)13(23)11(15)21/h22-23H,1-3H3.
What are the key properties of methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate?
methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate has a molecular weight of 682.78 g/mol, XLogP of 7.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-hydroxy-6-methyl-4-(2,4,6-tribromo-3-hydroxy-5-methylphenoxy)benzoate is sourced from PubChem (CID 71665372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).