2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol

C16H14O2 — CID 122603261

IUPAC2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol
SMILESCCc1c(O)cc(C#Cc2ccccc2)cc1O
InChIInChI=1S/C16H14O2/c1-2-14-15(17)10-13(11-16(14)18)9-8-12-6-4-3-5-7-12/h3-7,10-11,17-18H,2H2,1H3
InChIKeyKPRCLSWJMKXISS-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.06
Rot. Bonds1

About 2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol

2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol (PubChem CID 122603261) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol.

Molecular Properties

Compound Name2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol
PubChem CID122603261
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol
SMILESCCc1c(O)cc(C#Cc2ccccc2)cc1O
InChIInChI=1S/C16H14O2/c1-2-14-15(17)10-13(11-16(14)18)9-8-12-6-4-3-5-7-12/h3-7,10-11,17-18H,2H2,1H3
InChIKeyKPRCLSWJMKXISS-UHFFFAOYSA-N
XLogP3.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
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 2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol?
The IUPAC name of 2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol (CID 122603261) is 2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol.
What is the SMILES notation for 2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol?
The canonical SMILES for 2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol is CCc1c(O)cc(C#Cc2ccccc2)cc1O.
What is the InChIKey of 2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol?
The InChIKey is KPRCLSWJMKXISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2/c1-2-14-15(17)10-13(11-16(14)18)9-8-12-6-4-3-5-7-12/h3-7,10-11,17-18H,2H2,1H3.
What are the key properties of 2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol?
2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol has a molecular weight of 238.29 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol is sourced from PubChem (CID 122603261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).