(4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one

C21H15NO2 — CID 867069

IUPAC(4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1
InChIInChI=1S/C21H15NO2/c1-14-9-11-15(12-10-14)13-19-21(23)24-20(22-19)18-8-4-6-16-5-2-3-7-17(16)18/h2-13H,1H3/b19-13+
InChIKeyIJDRJOCCIOBSTP-CPNJWEJPSA-N
MW313.36 g/mol
LogP4.49
Rot. Bonds2

About (4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one

(4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (PubChem CID 867069) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
PubChem CID867069
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name(4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1
InChIInChI=1S/C21H15NO2/c1-14-9-11-15(12-10-14)13-19-21(23)24-20(22-19)18-8-4-6-16-5-2-3-7-17(16)18/h2-13H,1H3/b19-13+
InChIKeyIJDRJOCCIOBSTP-CPNJWEJPSA-N
XLogP4.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (CID 867069) is (4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is Cc1ccc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1.
What is the InChIKey of (4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The InChIKey is IJDRJOCCIOBSTP-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H15NO2/c1-14-9-11-15(12-10-14)13-19-21(23)24-20(22-19)18-8-4-6-16-5-2-3-7-17(16)18/h2-13H,1H3/b19-13+.
What are the key properties of (4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
(4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one has a molecular weight of 313.36 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methylphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is sourced from PubChem (CID 867069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).