methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate

C14H9Br3O3 — CID 11503655

IUPACmethyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate
SMILESCOC(=O)c1c(Br)c(Br)c(Br)c(O)c1-c1ccccc1
InChIInChI=1S/C14H9Br3O3/c1-20-14(19)9-8(7-5-3-2-4-6-7)13(18)12(17)11(16)10(9)15/h2-6,18H,1H3
InChIKeyHEMLHSSGJCKEKP-UHFFFAOYSA-N
MW464.94 g/mol
LogP5.13
Rot. Bonds2

About methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate

methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate (PubChem CID 11503655) has the molecular formula C14H9Br3O3 and a molecular weight of 464.94 g/mol. Its IUPAC name is methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate
PubChem CID11503655
Molecular FormulaC14H9Br3O3
Molecular Weight464.94 g/mol
Exact Mass461.81
IUPAC Namemethyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate
SMILESCOC(=O)c1c(Br)c(Br)c(Br)c(O)c1-c1ccccc1
InChIInChI=1S/C14H9Br3O3/c1-20-14(19)9-8(7-5-3-2-4-6-7)13(18)12(17)11(16)10(9)15/h2-6,18H,1H3
InChIKeyHEMLHSSGJCKEKP-UHFFFAOYSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.94
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate?
The IUPAC name of methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate (CID 11503655) is methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate.
What is the SMILES notation for methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate?
The canonical SMILES for methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate is COC(=O)c1c(Br)c(Br)c(Br)c(O)c1-c1ccccc1.
What is the InChIKey of methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate?
The InChIKey is HEMLHSSGJCKEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3O3/c1-20-14(19)9-8(7-5-3-2-4-6-7)13(18)12(17)11(16)10(9)15/h2-6,18H,1H3.
What are the key properties of methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate?
methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate has a molecular weight of 464.94 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-tribromo-5-hydroxy-6-phenylbenzoate is sourced from PubChem (CID 11503655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).