(3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one

C22H16O — CID 139250713

IUPAC(3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one
SMILESCC(=O)/C(C#Cc1cccc2ccccc12)=C/c1ccccc1
InChIInChI=1S/C22H16O/c1-17(23)21(16-18-8-3-2-4-9-18)15-14-20-12-7-11-19-10-5-6-13-22(19)20/h2-13,16H,1H3/b21-16+
InChIKeyIYKPNGPJMSSBBF-LTGZKZEYSA-N
MW296.37 g/mol
LogP4.86
Rot. Bonds2

About (3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one

(3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one (PubChem CID 139250713) has the molecular formula C22H16O and a molecular weight of 296.37 g/mol. Its IUPAC name is (3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one
PubChem CID139250713
Molecular FormulaC22H16O
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name(3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one
SMILESCC(=O)/C(C#Cc1cccc2ccccc12)=C/c1ccccc1
InChIInChI=1S/C22H16O/c1-17(23)21(16-18-8-3-2-4-9-18)15-14-20-12-7-11-19-10-5-6-13-22(19)20/h2-13,16H,1H3/b21-16+
InChIKeyIYKPNGPJMSSBBF-LTGZKZEYSA-N
XLogP4.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.86
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-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid
CID 141303776
3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one
CID 141303782
(3E)-3-benzylidene-1-phenylhept-1-yn-4-one
CID 162373117
2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
CID 177465758
3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol
CID 67420821
1-[2-(2-naphthalen-1-ylethynylsulfanyl)ethynyl]naphthalene
CID 138857608
dimethyl-(2-naphthalen-1-ylethynyl)-phenylsilane
CID 102396235
2-benzylidene-1,4-diphenylbut-3-yn-1-one
CID 75059883
N-(3-naphthalen-1-ylprop-2-ynyl)-1-phenylmethanimine
CID 18915625
2-[methyl-[(E)-5-naphthalen-1-yl-3-phenylpent-2-en-4-ynyl]amino]acetic acid
CID 18517051
1-(2-phenylsulfanylethynyl)naphthalene
CID 141231392
[3-(dibromomethylidene)-5-naphthalen-1-ylpenta-1,4-diynyl]-trimethylsilane
CID 11235809

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one?
The IUPAC name of (3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one (CID 139250713) is (3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one.
What is the SMILES notation for (3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one?
The canonical SMILES for (3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one is CC(=O)/C(C#Cc1cccc2ccccc12)=C/c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one?
The InChIKey is IYKPNGPJMSSBBF-LTGZKZEYSA-N. The full InChI is InChI=1S/C22H16O/c1-17(23)21(16-18-8-3-2-4-9-18)15-14-20-12-7-11-19-10-5-6-13-22(19)20/h2-13,16H,1H3/b21-16+.
What are the key properties of (3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one?
(3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one has a molecular weight of 296.37 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one is sourced from PubChem (CID 139250713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).