(E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one

C23H15ClO — CID 151021949

IUPAC(E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(Cl)cc1C#Cc1ccccc1
InChIInChI=1S/C23H15ClO/c24-21-14-15-22(23(25)16-12-19-9-5-2-6-10-19)20(17-21)13-11-18-7-3-1-4-8-18/h1-10,12,14-17H/b16-12+
InChIKeyLYGCTDLFXWAOPM-FOWTUZBSSA-N
MW342.83 g/mol
LogP5.64
Rot. Bonds3

About (E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one

(E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 151021949) has the molecular formula C23H15ClO and a molecular weight of 342.83 g/mol. Its IUPAC name is (E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one
PubChem CID151021949
Molecular FormulaC23H15ClO
Molecular Weight342.83 g/mol
Exact Mass342.08
IUPAC Name(E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(Cl)cc1C#Cc1ccccc1
InChIInChI=1S/C23H15ClO/c24-21-14-15-22(23(25)16-12-19-9-5-2-6-10-19)20(17-21)13-11-18-7-3-1-4-8-18/h1-10,12,14-17H/b16-12+
InChIKeyLYGCTDLFXWAOPM-FOWTUZBSSA-N
XLogP5.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.83
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 146010493
1-(4-chloro-2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 174535088
1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 4555105
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5227575
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 71831425
1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 54190912
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
1-[2-[2-(4-chlorophenyl)ethynyl]phenyl]prop-2-en-1-one
CID 151541378

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one (CID 151021949) is (E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(Cl)cc1C#Cc1ccccc1.
What is the InChIKey of (E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is LYGCTDLFXWAOPM-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H15ClO/c24-21-14-15-22(23(25)16-12-19-9-5-2-6-10-19)20(17-21)13-11-18-7-3-1-4-8-18/h1-10,12,14-17H/b16-12+.
What are the key properties of (E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 342.83 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-chloro-2-(2-phenylethynyl)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 151021949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).