(2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one

C17H14O2 — CID 134968471

IUPAC(2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one
SMILESC[C@](O)(C#Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H14O2/c1-17(19,13-12-14-8-4-2-5-9-14)16(18)15-10-6-3-7-11-15/h2-11,19H,1H3/t17-/m0/s1
InChIKeyBUHTZHHMQNSPOR-KRWDZBQOSA-N
MW250.30 g/mol
LogP2.67
Rot. Bonds2

About (2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one

(2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one (PubChem CID 134968471) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one
PubChem CID134968471
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name(2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one
SMILESC[C@](O)(C#Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H14O2/c1-17(19,13-12-14-8-4-2-5-9-14)16(18)15-10-6-3-7-11-15/h2-11,19H,1H3/t17-/m0/s1
InChIKeyBUHTZHHMQNSPOR-KRWDZBQOSA-N
XLogP2.67
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 ≤ 52.67
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 (2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one?
The IUPAC name of (2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one (CID 134968471) is (2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one.
What is the SMILES notation for (2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one?
The canonical SMILES for (2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one is C[C@](O)(C#Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one?
The InChIKey is BUHTZHHMQNSPOR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14O2/c1-17(19,13-12-14-8-4-2-5-9-14)16(18)15-10-6-3-7-11-15/h2-11,19H,1H3/t17-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one?
(2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one has a molecular weight of 250.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methyl-1,4-diphenylbut-3-yn-1-one is sourced from PubChem (CID 134968471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).