1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one

C17H14O2 — CID 10901053

IUPAC1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(C#Cc2ccccc2)ccc1O
InChIInChI=1S/C17H14O2/c1-13(18)11-16-12-15(9-10-17(16)19)8-7-14-5-3-2-4-6-14/h2-6,9-10,12,19H,11H2,1H3
InChIKeyLJQUIMODRQVZDL-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.92
Rot. Bonds2

About 1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one

1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one (PubChem CID 10901053) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one
PubChem CID10901053
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(C#Cc2ccccc2)ccc1O
InChIInChI=1S/C17H14O2/c1-13(18)11-16-12-15(9-10-17(16)19)8-7-14-5-3-2-4-6-14/h2-6,9-10,12,19H,11H2,1H3
InChIKeyLJQUIMODRQVZDL-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(2-phenylethynyl)phenol
CID 59263622
N-[4-hydroxy-3-(3-phenylprop-2-ynyl)phenyl]acetamide
CID 67762654
[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303354
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 59029892
2,6-bis(hydroxymethyl)-4-(2-phenylethynyl)phenol
CID 15501063
4-ethynyl-2-[2-[4-hydroxy-3-(2-phenylethynyl)phenyl]ethynyl]phenol
CID 59887147
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one?
The IUPAC name of 1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one (CID 10901053) is 1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one is CC(=O)Cc1cc(C#Cc2ccccc2)ccc1O.
What is the InChIKey of 1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one?
The InChIKey is LJQUIMODRQVZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-13(18)11-16-12-15(9-10-17(16)19)8-7-14-5-3-2-4-6-14/h2-6,9-10,12,19H,11H2,1H3.
What are the key properties of 1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one?
1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one has a molecular weight of 250.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-(2-phenylethynyl)phenyl]propan-2-one is sourced from PubChem (CID 10901053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).