1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one

C17H14O2 — CID 10514818

IUPAC1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one
SMILESCc1ccc(C(O)C(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C17H14O2/c1-13-7-10-15(11-8-13)17(19)16(18)12-9-14-5-3-2-4-6-14/h2-8,10-11,17,19H,1H3
InChIKeyRXYZMJBLMCOGFG-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.65
Rot. Bonds2

About 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one

1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one (PubChem CID 10514818) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one.

Molecular Properties

Compound Name1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one
PubChem CID10514818
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one
SMILESCc1ccc(C(O)C(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C17H14O2/c1-13-7-10-15(11-8-13)17(19)16(18)12-9-14-5-3-2-4-6-14/h2-8,10-11,17,19H,1H3
InChIKeyRXYZMJBLMCOGFG-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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

1-hydroxy-1-(4-methylphenyl)-3-phenylpropan-2-one
CID 3414619
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
CID 175039383
4-hydroxy-1-phenylhept-1-yn-3-one
CID 130646354
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
4-methyl-1-phenylhex-1-yn-3-one
CID 130137135
(2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid
CID 134845759
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one
CID 4661079
1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one
CID 69456780
2-hydroxy-N-(4-methylphenyl)-2-phenylacetamide
CID 3709657
N-ethyl-2-hydroxy-2-(4-methylphenyl)-N-phenylacetamide
CID 82134297
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one?
The IUPAC name of 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one (CID 10514818) is 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one.
What is the SMILES notation for 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one?
The canonical SMILES for 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one is Cc1ccc(C(O)C(=O)C#Cc2ccccc2)cc1.
What is the InChIKey of 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one?
The InChIKey is RXYZMJBLMCOGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-13-7-10-15(11-8-13)17(19)16(18)12-9-14-5-3-2-4-6-14/h2-8,10-11,17,19H,1H3.
What are the key properties of 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one?
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one has a molecular weight of 250.30 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one is sourced from PubChem (CID 10514818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).