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

C18H15NO2 — CID 108936056

IUPAC(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(/C=C2/N=C(Cc3ccccc3)OC2=O)c1
InChIInChI=1S/C18H15NO2/c1-13-6-5-9-15(10-13)11-16-18(20)21-17(19-16)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3/b16-11+
InChIKeyNKQGTMAPWKLTKE-LFIBNONCSA-N
MW277.32 g/mol
LogP3.53
Rot. Bonds3

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

(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108936056) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is (4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108936056
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(/C=C2/N=C(Cc3ccccc3)OC2=O)c1
InChIInChI=1S/C18H15NO2/c1-13-6-5-9-15(10-13)11-16-18(20)21-17(19-16)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3/b16-11+
InChIKeyNKQGTMAPWKLTKE-LFIBNONCSA-N
XLogP3.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.53
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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Related Compounds

(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936289
(4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 108936607
2-(2-methylphenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 3109231
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663657
(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108935994
(4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one
CID 108936344
(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937318
(4Z)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376221
(4E)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376219
2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 5060859
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4E)-4-ethylidene-2-[(4-phenylphenyl)methyl]-1,3-oxazol-5-one
CID 155172265

Frequently Asked Questions

What is the IUPAC name of (4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one (CID 108936056) is (4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one is Cc1cccc(/C=C2/N=C(Cc3ccccc3)OC2=O)c1.
What is the InChIKey of (4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NKQGTMAPWKLTKE-LFIBNONCSA-N. The full InChI is InChI=1S/C18H15NO2/c1-13-6-5-9-15(10-13)11-16-18(20)21-17(19-16)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3/b16-11+.
What are the key properties of (4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 277.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108936056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).