3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione

C22H18O2 — CID 134843042

IUPAC3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C#Cc1ccccc1)C#Cc1ccccc1
InChIInChI=1S/C22H18O2/c1-17(23)22(18(2)24)21(15-13-19-9-5-3-6-10-19)16-14-20-11-7-4-8-12-20/h3-12,21-22H,1-2H3
InChIKeyAFBAHTBNXUPUEB-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.50
Rot. Bonds3

About 3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione

3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione (PubChem CID 134843042) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
PubChem CID134843042
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C#Cc1ccccc1)C#Cc1ccccc1
InChIInChI=1S/C22H18O2/c1-17(23)22(18(2)24)21(15-13-19-9-5-3-6-10-19)16-14-20-11-7-4-8-12-20/h3-12,21-22H,1-2H3
InChIKeyAFBAHTBNXUPUEB-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione
CID 102312739
(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679
1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one
CID 69456780
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid
CID 19705966
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione
CID 102312744
1-phenylhex-1-yn-3-yl acetate
CID 3718718
3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one
CID 135079321
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione?
The IUPAC name of 3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione (CID 134843042) is 3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione.
What is the SMILES notation for 3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione?
The canonical SMILES for 3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione is CC(=O)C(C(C)=O)C(C#Cc1ccccc1)C#Cc1ccccc1.
What is the InChIKey of 3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione?
The InChIKey is AFBAHTBNXUPUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2/c1-17(23)22(18(2)24)21(15-13-19-9-5-3-6-10-19)16-14-20-11-7-4-8-12-20/h3-12,21-22H,1-2H3.
What are the key properties of 3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione?
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione has a molecular weight of 314.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione is sourced from PubChem (CID 134843042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).