(2,3,4,5,6-pentabromophenyl) butanoate

C10H7Br5O2 — CID 3019503

IUPAC(2,3,4,5,6-pentabromophenyl) butanoate
SMILESCCCC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C10H7Br5O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3
InChIKeyHQJQYDVEVAJKDJ-UHFFFAOYSA-N
MW558.68 g/mol
LogP6.20
Rot. Bonds3

About (2,3,4,5,6-pentabromophenyl) butanoate

(2,3,4,5,6-pentabromophenyl) butanoate (PubChem CID 3019503) has the molecular formula C10H7Br5O2 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2,3,4,5,6-pentabromophenyl) butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentabromophenyl) butanoate
PubChem CID3019503
Molecular FormulaC10H7Br5O2
Molecular Weight558.68 g/mol
Exact Mass553.64
IUPAC Name(2,3,4,5,6-pentabromophenyl) butanoate
SMILESCCCC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C10H7Br5O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3
InChIKeyHQJQYDVEVAJKDJ-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentabromophenyl) butanoate?
The IUPAC name of (2,3,4,5,6-pentabromophenyl) butanoate (CID 3019503) is (2,3,4,5,6-pentabromophenyl) butanoate.
What is the SMILES notation for (2,3,4,5,6-pentabromophenyl) butanoate?
The canonical SMILES for (2,3,4,5,6-pentabromophenyl) butanoate is CCCC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of (2,3,4,5,6-pentabromophenyl) butanoate?
The InChIKey is HQJQYDVEVAJKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br5O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3.
What are the key properties of (2,3,4,5,6-pentabromophenyl) butanoate?
(2,3,4,5,6-pentabromophenyl) butanoate has a molecular weight of 558.68 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentabromophenyl) butanoate is sourced from PubChem (CID 3019503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).