4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one

C19H13FO2 — CID 71423525

IUPAC4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one
SMILESO=C(C#Cc1ccc(F)cc1)COCC#Cc1ccccc1
InChIInChI=1S/C19H13FO2/c20-18-11-8-17(9-12-18)10-13-19(21)15-22-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12H,14-15H2
InChIKeyQAHGNCUYIAFVPA-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.81
Rot. Bonds3

About 4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one

4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one (PubChem CID 71423525) has the molecular formula C19H13FO2 and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one
PubChem CID71423525
Molecular FormulaC19H13FO2
Molecular Weight292.31 g/mol
Exact Mass292.09
IUPAC Name4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one
SMILESO=C(C#Cc1ccc(F)cc1)COCC#Cc1ccccc1
InChIInChI=1S/C19H13FO2/c20-18-11-8-17(9-12-18)10-13-19(21)15-22-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12H,14-15H2
InChIKeyQAHGNCUYIAFVPA-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one
CID 71423520
[2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate
CID 102518021
N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90548026
(2-oxo-4-phenylbut-3-ynyl) acetate
CID 146011375
1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
CID 13313471
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
5-[2-[2-(3-oxo-5-phenylpent-4-ynoxy)ethoxy]ethoxy]-1-phenylpent-1-yn-3-one
CID 118147470
3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene
CID 100928911
2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid
CID 79434382
3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
CID 23122355
N-[3-(4-fluorophenyl)prop-2-ynyl]-2-phenylbutanamide
CID 90548192
5,5,5-trifluoro-1-phenylpent-1-yn-3-one
CID 130137128

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one?
The IUPAC name of 4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one (CID 71423525) is 4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one is O=C(C#Cc1ccc(F)cc1)COCC#Cc1ccccc1.
What is the InChIKey of 4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one?
The InChIKey is QAHGNCUYIAFVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FO2/c20-18-11-8-17(9-12-18)10-13-19(21)15-22-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12H,14-15H2.
What are the key properties of 4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one?
4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one has a molecular weight of 292.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one is sourced from PubChem (CID 71423525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).