(E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one

C21H14O — CID 122385874

IUPAC(E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one
SMILESO=C(/C=C/C#Cc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C21H14O/c22-21(16-7-4-11-17-9-2-1-3-10-17)20-15-8-13-18-12-5-6-14-19(18)20/h1-3,5-10,12-16H/b16-7+
InChIKeyLCNIZABKGUBTJI-FRKPEAEDSA-N
MW282.34 g/mol
LogP4.63
Rot. Bonds2

About (E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one

(E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one (PubChem CID 122385874) has the molecular formula C21H14O and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one.

Molecular Properties

Compound Name(E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one
PubChem CID122385874
Molecular FormulaC21H14O
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name(E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one
SMILESO=C(/C=C/C#Cc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C21H14O/c22-21(16-7-4-11-17-9-2-1-3-10-17)20-15-8-13-18-12-5-6-14-19(18)20/h1-3,5-10,12-16H/b16-7+
InChIKeyLCNIZABKGUBTJI-FRKPEAEDSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one?
The IUPAC name of (E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one (CID 122385874) is (E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one.
What is the SMILES notation for (E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one?
The canonical SMILES for (E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one is O=C(/C=C/C#Cc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of (E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one?
The InChIKey is LCNIZABKGUBTJI-FRKPEAEDSA-N. The full InChI is InChI=1S/C21H14O/c22-21(16-7-4-11-17-9-2-1-3-10-17)20-15-8-13-18-12-5-6-14-19(18)20/h1-3,5-10,12-16H/b16-7+.
What are the key properties of (E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one?
(E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one has a molecular weight of 282.34 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one is sourced from PubChem (CID 122385874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).