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

C18H15NO3 — CID 108936289

IUPAC(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(Cc3ccccc3)OC2=O)cc1
InChIInChI=1S/C18H15NO3/c1-21-15-9-7-14(8-10-15)11-16-18(20)22-17(19-16)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3/b16-11+
InChIKeyZPRVHOJAJKESMS-LFIBNONCSA-N
MW293.32 g/mol
LogP3.23
Rot. Bonds4

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

(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108936289) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108936289
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(Cc3ccccc3)OC2=O)cc1
InChIInChI=1S/C18H15NO3/c1-21-15-9-7-14(8-10-15)11-16-18(20)22-17(19-16)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3/b16-11+
InChIKeyZPRVHOJAJKESMS-LFIBNONCSA-N
XLogP3.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.23
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-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108936440
(4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935909
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936056
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108937321
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937736
(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937318
(4E)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 108936607
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937130
(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936804
(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108936708

Frequently Asked Questions

What is the IUPAC name of (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 108936289) is (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(Cc3ccccc3)OC2=O)cc1.
What is the InChIKey of (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is ZPRVHOJAJKESMS-LFIBNONCSA-N. The full InChI is InChI=1S/C18H15NO3/c1-21-15-9-7-14(8-10-15)11-16-18(20)22-17(19-16)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3/b16-11+.
What are the key properties of (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 293.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108936289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).