1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone

C18H16O2 — CID 11184641

IUPAC1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C#CC(C)(O)c2ccccc2)cc1
InChIInChI=1S/C18H16O2/c1-14(19)16-10-8-15(9-11-16)12-13-18(2,20)17-6-4-3-5-7-17/h3-11,20H,1-2H3
InChIKeyJPKGNUFGHXBCAV-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.15
Rot. Bonds2

About 1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone

1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone (PubChem CID 11184641) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
PubChem CID11184641
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C#CC(C)(O)c2ccccc2)cc1
InChIInChI=1S/C18H16O2/c1-14(19)16-10-8-15(9-11-16)12-13-18(2,20)17-6-4-3-5-7-17/h3-11,20H,1-2H3
InChIKeyJPKGNUFGHXBCAV-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.15
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-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone (CID 11184641) is 1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone is CC(=O)c1ccc(C#CC(C)(O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone?
The InChIKey is JPKGNUFGHXBCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-14(19)16-10-8-15(9-11-16)12-13-18(2,20)17-6-4-3-5-7-17/h3-11,20H,1-2H3.
What are the key properties of 1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone?
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone has a molecular weight of 264.32 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone is sourced from PubChem (CID 11184641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).