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

C11H11Br3O3 — CID 11647661

IUPACmethyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate
SMILESCCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC
InChIInChI=1S/C11H11Br3O3/c1-3-4-5-6(11(16)17-2)7(12)8(13)9(14)10(5)15/h15H,3-4H2,1-2H3
InChIKeyPTRLUIWERZIEKT-UHFFFAOYSA-N
MW430.92 g/mol
LogP4.42
Rot. Bonds3

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

methyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate (PubChem CID 11647661) has the molecular formula C11H11Br3O3 and a molecular weight of 430.92 g/mol. Its IUPAC name is methyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate.

Molecular Properties

Compound Namemethyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate
PubChem CID11647661
Molecular FormulaC11H11Br3O3
Molecular Weight430.92 g/mol
Exact Mass427.83
IUPAC Namemethyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate
SMILESCCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC
InChIInChI=1S/C11H11Br3O3/c1-3-4-5-6(11(16)17-2)7(12)8(13)9(14)10(5)15/h15H,3-4H2,1-2H3
InChIKeyPTRLUIWERZIEKT-UHFFFAOYSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.42
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-propylbenzoate?
The IUPAC name of methyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate (CID 11647661) is methyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate.
What is the SMILES notation for methyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate?
The canonical SMILES for methyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate is CCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC.
What is the InChIKey of methyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate?
The InChIKey is PTRLUIWERZIEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br3O3/c1-3-4-5-6(11(16)17-2)7(12)8(13)9(14)10(5)15/h15H,3-4H2,1-2H3.
What are the key properties of methyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate?
methyl 2,3,4-tribromo-5-hydroxy-6-propylbenzoate has a molecular weight of 430.92 g/mol, XLogP of 4.42, 3 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-propylbenzoate is sourced from PubChem (CID 11647661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).