1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one

C19H15ClO — CID 172557182

IUPAC1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(Cl)ccc1C#Cc1ccccc1
InChIInChI=1S/C19H15ClO/c1-14(2)12-19(21)18-13-17(20)11-10-16(18)9-8-15-6-4-3-5-7-15/h3-7,10-11,13H,1,12H2,2H3
InChIKeyCRYJKGYOURZVDH-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.89
Rot. Bonds3

About 1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one

1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one (PubChem CID 172557182) has the molecular formula C19H15ClO and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one
PubChem CID172557182
Molecular FormulaC19H15ClO
Molecular Weight294.78 g/mol
Exact Mass294.08
IUPAC Name1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(Cl)ccc1C#Cc1ccccc1
InChIInChI=1S/C19H15ClO/c1-14(2)12-19(21)18-13-17(20)11-10-16(18)9-8-15-6-4-3-5-7-15/h3-7,10-11,13H,1,12H2,2H3
InChIKeyCRYJKGYOURZVDH-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one
CID 172557197
5-chloro-N-methoxy-N-methyl-2-(2-phenylethynyl)benzamide
CID 138974959
1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one
CID 151541378
5-chloro-2-hydroxy-N-(2-methylprop-2-enyl)benzamide
CID 114617404
5-pentyl-2-(2-phenylethynyl)benzoic acid
CID 170556302
(E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one
CID 151021949
1-(3-chloro-2-fluorophenyl)-3-methylbut-3-en-1-one
CID 79178675
N-(2-bromo-5-chlorophenyl)-3-phenylprop-2-ynamide
CID 81271695
1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one
CID 130901661
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one?
The IUPAC name of 1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one (CID 172557182) is 1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one?
The canonical SMILES for 1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one is C=C(C)CC(=O)c1cc(Cl)ccc1C#Cc1ccccc1.
What is the InChIKey of 1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one?
The InChIKey is CRYJKGYOURZVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO/c1-14(2)12-19(21)18-13-17(20)11-10-16(18)9-8-15-6-4-3-5-7-15/h3-7,10-11,13H,1,12H2,2H3.
What are the key properties of 1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one?
1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one has a molecular weight of 294.78 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one is sourced from PubChem (CID 172557182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).