(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one

C17H13FO — CID 11982832

IUPAC(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
SMILESC#C[C@H](CC(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H13FO/c1-2-13(14-6-4-3-5-7-14)12-17(19)15-8-10-16(18)11-9-15/h1,3-11,13H,12H2/t13-/m1/s1
InChIKeyWHKPAHUTEUJHID-CYBMUJFWSA-N
MW252.29 g/mol
LogP3.82
Rot. Bonds4

About (3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one

(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one (PubChem CID 11982832) has the molecular formula C17H13FO and a molecular weight of 252.29 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
PubChem CID11982832
Molecular FormulaC17H13FO
Molecular Weight252.29 g/mol
Exact Mass252.10
IUPAC Name(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
SMILESC#C[C@H](CC(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H13FO/c1-2-13(14-6-4-3-5-7-14)12-17(19)15-8-10-16(18)11-9-15/h1,3-11,13H,12H2/t13-/m1/s1
InChIKeyWHKPAHUTEUJHID-CYBMUJFWSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 15912193
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N'-[(1S)-3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]benzohydrazide
CID 53355842
2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile
CID 156788575
(2S,4R)-2-amino-4-(4-fluorophenyl)hex-5-ynoic acid
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CID 70902431
(3R)-3-(4-fluoroanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
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(3R)-1-(4-fluorophenyl)-3-(4-methylanilino)-3-phenylpropan-1-one
CID 51695922
(3S)-1-(4-fluorophenyl)-3-phenyl-3-(4-phenylpiperazin-1-yl)propan-1-one
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2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
CID 7214500
2-benzyl-3-phenylpent-4-ynoic acid
CID 22215055
2-(2-chlorophenyl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 43412234

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one?
The IUPAC name of (3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one (CID 11982832) is (3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one is C#C[C@H](CC(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one?
The InChIKey is WHKPAHUTEUJHID-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H13FO/c1-2-13(14-6-4-3-5-7-14)12-17(19)15-8-10-16(18)11-9-15/h1,3-11,13H,12H2/t13-/m1/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one?
(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one has a molecular weight of 252.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one is sourced from PubChem (CID 11982832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).