(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

C18H15NO4 — CID 809302

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCOc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1OC
InChIInChI=1S/C18H15NO4/c1-21-15-9-8-12(11-16(15)22-2)10-14-17(19-23-18(14)20)13-6-4-3-5-7-13/h3-11H,1-2H3/b14-10+
InChIKeyUEZHWVANBSLPDF-GXDHUFHOSA-N
MW309.32 g/mol
LogP3.05
Rot. Bonds4

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

(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 809302) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID809302
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCOc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1OC
InChIInChI=1S/C18H15NO4/c1-21-15-9-8-12(11-16(15)22-2)10-14-17(19-23-18(14)20)13-6-4-3-5-7-13/h3-11H,1-2H3/b14-10+
InChIKeyUEZHWVANBSLPDF-GXDHUFHOSA-N
XLogP3.05
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(3-ethoxy-4-methoxybenzylidene)-3-phenyl-1,2-oxazol-5(4H)-one
CID 685684
4-(Benzo[d][1,3]dioxol-5-ylmethylene)-3-phenylisoxazol-5(4H)-one
CID 5394836
(4Z)-4-(3,4-dihydroxybenzylidene)-3-phenylisoxazol-5(4H)-one
CID 2188299
(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 2978664
(1E)-5-methoxyindan-1-one O-(2-methylbenzoyl)oxime
CID 9556941
4-Benzo[1,3]dioxol-5-ylmethylene-3-methyl-4H-isoxazol-5-one
CID 12301241
3-(4-chlorophenyl)-4-(4-hydroxy-3-methoxybenzylidene)-5(4H)-isoxazolone
CID 695637
1-phenylethanone O-(4-methoxybenzoyl)oxime
CID 5412057
ethyl (1E)-6-methoxy-1-[methyl(oxido)imino]-3-phenyl-1H-indene-2-carboxylate
CID 11530143
ethyl 3-ethyl-1-(methylnitroso)-6-(3-phenylpropoxy)-1H-indene-2-carboxylate
CID 11632586
[4-[(E)-7-(4-acetyloxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenyl] acetate
CID 46881061
(4Z)-4-[(4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679283

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (CID 809302) is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is COc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is UEZHWVANBSLPDF-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H15NO4/c1-21-15-9-8-12(11-16(15)22-2)10-14-17(19-23-18(14)20)13-6-4-3-5-7-13/h3-11H,1-2H3/b14-10+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 309.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 809302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).