(4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

C18H16N2O2 — CID 108935913

IUPAC(4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1ccccc1CCC1=N/C(=C/c2cccnc2)C(=O)O1
InChIInChI=1S/C18H16N2O2/c1-13-5-2-3-7-15(13)8-9-17-20-16(18(21)22-17)11-14-6-4-10-19-12-14/h2-7,10-12H,8-9H2,1H3/b16-11+
InChIKeySAUHGTUKCJDMLZ-LFIBNONCSA-N
MW292.34 g/mol
LogP3.32
Rot. Bonds4

About (4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 108935913) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
PubChem CID108935913
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1ccccc1CCC1=N/C(=C/c2cccnc2)C(=O)O1
InChIInChI=1S/C18H16N2O2/c1-13-5-2-3-7-15(13)8-9-17-20-16(18(21)22-17)11-14-6-4-10-19-12-14/h2-7,10-12H,8-9H2,1H3/b16-11+
InChIKeySAUHGTUKCJDMLZ-LFIBNONCSA-N
XLogP3.32
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936444
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936490
(4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935909
(4Z)-2-[2-(2-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936034
(4E)-2-(3,4-dimethylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935903
(4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936396
2-[2-(2-methoxyphenyl)ethenyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3302589
(4Z)-2-ethyl-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936008
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4Z)-2-butyl-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 155424545
2-(3-methoxyphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3257062
(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108935994

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (CID 108935913) is (4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is Cc1ccccc1CCC1=N/C(=C/c2cccnc2)C(=O)O1.
What is the InChIKey of (4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is SAUHGTUKCJDMLZ-LFIBNONCSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13-5-2-3-7-15(13)8-9-17-20-16(18(21)22-17)11-14-6-4-10-19-12-14/h2-7,10-12H,8-9H2,1H3/b16-11+.
What are the key properties of (4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 292.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 108935913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).