3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol

C15H11BrO2 — CID 21322306

IUPAC3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H11BrO2/c16-13-5-9-15(10-6-13)18-14-7-3-12(4-8-14)2-1-11-17/h3-10,17H,11H2
InChIKeyLTMBOLFAAHIRLX-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.59
Rot. Bonds2

About 3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol

3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol (PubChem CID 21322306) has the molecular formula C15H11BrO2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol
PubChem CID21322306
Molecular FormulaC15H11BrO2
Molecular Weight303.16 g/mol
Exact Mass301.99
IUPAC Name3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H11BrO2/c16-13-5-9-15(10-6-13)18-14-7-3-12(4-8-14)2-1-11-17/h3-10,17H,11H2
InChIKeyLTMBOLFAAHIRLX-UHFFFAOYSA-N
XLogP3.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.59
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 3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol (CID 21322306) is 3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is LTMBOLFAAHIRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO2/c16-13-5-9-15(10-6-13)18-14-7-3-12(4-8-14)2-1-11-17/h3-10,17H,11H2.
What are the key properties of 3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol?
3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 303.16 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 21322306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).