(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one

C23H15ClO — CID 44632248

IUPAC(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one
SMILESO=C(/C(C#Cc1ccccc1)=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClO/c24-22-15-13-20(14-16-22)23(25)21(17-19-9-5-2-6-10-19)12-11-18-7-3-1-4-8-18/h1-10,13-17H/b21-17+
InChIKeyHPWYTFDLFNCUTJ-HEHNFIMWSA-N
MW342.83 g/mol
LogP5.66
Rot. Bonds3

About (2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one

(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one (PubChem CID 44632248) has the molecular formula C23H15ClO and a molecular weight of 342.83 g/mol. Its IUPAC name is (2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one
PubChem CID44632248
Molecular FormulaC23H15ClO
Molecular Weight342.83 g/mol
Exact Mass342.08
IUPAC Name(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one
SMILESO=C(/C(C#Cc1ccccc1)=C/c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClO/c24-22-15-13-20(14-16-22)23(25)21(17-19-9-5-2-6-10-19)12-11-18-7-3-1-4-8-18/h1-10,13-17H/b21-17+
InChIKeyHPWYTFDLFNCUTJ-HEHNFIMWSA-N
XLogP5.66
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 ≤ 55.66
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

2-benzylidene-1,4-diphenylbut-3-yn-1-one
CID 75059883
(E)-2-(4-chlorophenyl)-3-phenylprop-2-enal
CID 86741984
(3E)-3-benzylidene-1-phenylhept-1-yn-4-one
CID 162373117
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800
methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
CID 24808600
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 21381973
4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide
CID 6304716
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195
1-(4-chlorophenyl)-5-phenylpent-4-yn-1-one
CID 132582626
1-chloro-4-(1,2-diphenylethenyl)benzene
CID 58695106
(2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one
CID 102203131
(E)-1-(4-chlorophenyl)-2-morpholin-4-yl-3-phenylprop-2-en-1-one
CID 6372943

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one?
The IUPAC name of (2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one (CID 44632248) is (2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one.
What is the SMILES notation for (2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one?
The canonical SMILES for (2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one is O=C(/C(C#Cc1ccccc1)=C/c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one?
The InChIKey is HPWYTFDLFNCUTJ-HEHNFIMWSA-N. The full InChI is InChI=1S/C23H15ClO/c24-22-15-13-20(14-16-22)23(25)21(17-19-9-5-2-6-10-19)12-11-18-7-3-1-4-8-18/h1-10,13-17H/b21-17+.
What are the key properties of (2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one?
(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one has a molecular weight of 342.83 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one is sourced from PubChem (CID 44632248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).