ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate

C12H12Br4O3 — CID 15890569

IUPACethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate
SMILESCCOC(=O)CCc1c(Br)c(Br)c(OC)c(Br)c1Br
InChIInChI=1S/C12H12Br4O3/c1-3-19-7(17)5-4-6-8(13)10(15)12(18-2)11(16)9(6)14/h3-5H2,1-2H3
InChIKeyPPQVYCHLOMCZOF-UHFFFAOYSA-N
MW523.84 g/mol
LogP5.24
Rot. Bonds5

About ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate

ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate (PubChem CID 15890569) has the molecular formula C12H12Br4O3 and a molecular weight of 523.84 g/mol. Its IUPAC name is ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate
PubChem CID15890569
Molecular FormulaC12H12Br4O3
Molecular Weight523.84 g/mol
Exact Mass519.75
IUPAC Nameethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate
SMILESCCOC(=O)CCc1c(Br)c(Br)c(OC)c(Br)c1Br
InChIInChI=1S/C12H12Br4O3/c1-3-19-7(17)5-4-6-8(13)10(15)12(18-2)11(16)9(6)14/h3-5H2,1-2H3
InChIKeyPPQVYCHLOMCZOF-UHFFFAOYSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.84
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate (CID 15890569) is ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate is CCOC(=O)CCc1c(Br)c(Br)c(OC)c(Br)c1Br.
What is the InChIKey of ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate?
The InChIKey is PPQVYCHLOMCZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br4O3/c1-3-19-7(17)5-4-6-8(13)10(15)12(18-2)11(16)9(6)14/h3-5H2,1-2H3.
What are the key properties of ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate?
ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate has a molecular weight of 523.84 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate is sourced from PubChem (CID 15890569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).