3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione

C20H17ClO2 — CID 102312739

IUPAC3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H](C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO2/c1-14(22)20(15(2)23)19(17-9-11-18(21)12-10-17)13-8-16-6-4-3-5-7-16/h3-7,9-12,19-20H,1-2H3/t19-/m0/s1
InChIKeyZWZUUZCFNSGMSZ-IBGZPJMESA-N
MW324.81 g/mol
LogP4.27
Rot. Bonds4

About 3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione

3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione (PubChem CID 102312739) has the molecular formula C20H17ClO2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione
PubChem CID102312739
Molecular FormulaC20H17ClO2
Molecular Weight324.81 g/mol
Exact Mass324.09
IUPAC Name3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H](C#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClO2/c1-14(22)20(15(2)23)19(17-9-11-18(21)12-10-17)13-8-16-6-4-3-5-7-16/h3-7,9-12,19-20H,1-2H3/t19-/m0/s1
InChIKeyZWZUUZCFNSGMSZ-IBGZPJMESA-N
XLogP4.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.27
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

3-[(1R)-1-phenyl-3-thiophen-3-ylprop-2-ynyl]pentane-2,4-dione
CID 102312744
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one
CID 69456780
3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
CID 11557749
2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid
CID 79440157
(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539733
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679
(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864
(4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one
CID 162539706
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
3-(4-chlorophenyl)-2,4-diphenylpentanedinitrile
CID 11428266

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione?
The IUPAC name of 3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione (CID 102312739) is 3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione?
The canonical SMILES for 3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione is CC(=O)C(C(C)=O)[C@@H](C#Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione?
The InChIKey is ZWZUUZCFNSGMSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClO2/c1-14(22)20(15(2)23)19(17-9-11-18(21)12-10-17)13-8-16-6-4-3-5-7-16/h3-7,9-12,19-20H,1-2H3/t19-/m0/s1.
What are the key properties of 3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione?
3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione has a molecular weight of 324.81 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione is sourced from PubChem (CID 102312739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).