(3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate

C11H10Br2O3 — CID 21262206

IUPAC(3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate
SMILESC=CCC(=O)OCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H10Br2O3/c1-2-3-10(14)16-6-7-4-8(12)5-9(13)11(7)15/h2,4-5,15H,1,3,6H2
InChIKeyOMMDGSAONBJQKM-UHFFFAOYSA-N
MW350.01 g/mol
LogP3.54
Rot. Bonds4

About (3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate

(3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate (PubChem CID 21262206) has the molecular formula C11H10Br2O3 and a molecular weight of 350.01 g/mol. Its IUPAC name is (3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate.

Molecular Properties

Compound Name(3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate
PubChem CID21262206
Molecular FormulaC11H10Br2O3
Molecular Weight350.01 g/mol
Exact Mass347.90
IUPAC Name(3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate
SMILESC=CCC(=O)OCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H10Br2O3/c1-2-3-10(14)16-6-7-4-8(12)5-9(13)11(7)15/h2,4-5,15H,1,3,6H2
InChIKeyOMMDGSAONBJQKM-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.01
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate?
The IUPAC name of (3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate (CID 21262206) is (3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate.
What is the SMILES notation for (3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate?
The canonical SMILES for (3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate is C=CCC(=O)OCc1cc(Br)cc(Br)c1O.
What is the InChIKey of (3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate?
The InChIKey is OMMDGSAONBJQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O3/c1-2-3-10(14)16-6-7-4-8(12)5-9(13)11(7)15/h2,4-5,15H,1,3,6H2.
What are the key properties of (3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate?
(3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate has a molecular weight of 350.01 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-2-hydroxyphenyl)methyl but-3-enoate is sourced from PubChem (CID 21262206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).