1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol

C15H11BrO2 — CID 54000800

IUPAC1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1cccc(Oc2cccc(Br)c2)c1
InChIInChI=1S/C15H11BrO2/c1-2-15(17)11-5-3-7-13(9-11)18-14-8-4-6-12(16)10-14/h1,3-10,15,17H
InChIKeyKLLITKKONZCSTD-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.91
Rot. Bonds3

About 1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol

1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol (PubChem CID 54000800) has the molecular formula C15H11BrO2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol
PubChem CID54000800
Molecular FormulaC15H11BrO2
Molecular Weight303.16 g/mol
Exact Mass301.99
IUPAC Name1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1cccc(Oc2cccc(Br)c2)c1
InChIInChI=1S/C15H11BrO2/c1-2-15(17)11-5-3-7-13(9-11)18-14-8-4-6-12(16)10-14/h1,3-10,15,17H
InChIKeyKLLITKKONZCSTD-UHFFFAOYSA-N
XLogP3.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol (CID 54000800) is 1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol is C#CC(O)c1cccc(Oc2cccc(Br)c2)c1.
What is the InChIKey of 1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is KLLITKKONZCSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO2/c1-2-15(17)11-5-3-7-13(9-11)18-14-8-4-6-12(16)10-14/h1,3-10,15,17H.
What are the key properties of 1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol?
1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 303.16 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54000800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).