[3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate

C15H10Br4O4 — CID 90950258

IUPAC[3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate
SMILESCCC(=O)Oc1cc(Br)c(Oc2cc(Br)c(O)c(Br)c2)c(Br)c1
InChIInChI=1S/C15H10Br4O4/c1-2-13(20)22-7-5-11(18)15(12(19)6-7)23-8-3-9(16)14(21)10(17)4-8/h3-6,21H,2H2,1H3
InChIKeyXYMMWQHBLWYMMD-UHFFFAOYSA-N
MW573.86 g/mol
LogP6.55
Rot. Bonds4

About [3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate

[3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate (PubChem CID 90950258) has the molecular formula C15H10Br4O4 and a molecular weight of 573.86 g/mol. Its IUPAC name is [3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate.

Molecular Properties

Compound Name[3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate
PubChem CID90950258
Molecular FormulaC15H10Br4O4
Molecular Weight573.86 g/mol
Exact Mass569.73
IUPAC Name[3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate
SMILESCCC(=O)Oc1cc(Br)c(Oc2cc(Br)c(O)c(Br)c2)c(Br)c1
InChIInChI=1S/C15H10Br4O4/c1-2-13(20)22-7-5-11(18)15(12(19)6-7)23-8-3-9(16)14(21)10(17)4-8/h3-6,21H,2H2,1H3
InChIKeyXYMMWQHBLWYMMD-UHFFFAOYSA-N
XLogP6.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.86
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate?
The IUPAC name of [3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate (CID 90950258) is [3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate.
What is the SMILES notation for [3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate?
The canonical SMILES for [3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate is CCC(=O)Oc1cc(Br)c(Oc2cc(Br)c(O)c(Br)c2)c(Br)c1.
What is the InChIKey of [3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate?
The InChIKey is XYMMWQHBLWYMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br4O4/c1-2-13(20)22-7-5-11(18)15(12(19)6-7)23-8-3-9(16)14(21)10(17)4-8/h3-6,21H,2H2,1H3.
What are the key properties of [3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate?
[3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate has a molecular weight of 573.86 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate is sourced from PubChem (CID 90950258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).