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

C20H19NO5 — CID 97433511

IUPAC(4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1cccc(/C=C2/N=C(c3ccc(OC)c(OC)c3)OC2=O)c1
InChIInChI=1S/C20H19NO5/c1-4-25-15-7-5-6-13(10-15)11-16-20(22)26-19(21-16)14-8-9-17(23-2)18(12-14)24-3/h5-12H,4H2,1-3H3/b16-11+
InChIKeyCOMFDTKVORVEAK-LFIBNONCSA-N
MW353.37 g/mol
LogP3.45
Rot. Bonds6

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

(4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 97433511) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID97433511
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1cccc(/C=C2/N=C(c3ccc(OC)c(OC)c3)OC2=O)c1
InChIInChI=1S/C20H19NO5/c1-4-25-15-7-5-6-13(10-15)11-16-20(22)26-19(21-16)14-8-9-17(23-2)18(12-14)24-3/h5-12H,4H2,1-3H3/b16-11+
InChIKeyCOMFDTKVORVEAK-LFIBNONCSA-N
XLogP3.45
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 47046656
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1129606
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411
(4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2399125
4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875487
2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 71903768
(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 75460196
(4Z)-2-(4-ethoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052250
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126078689
(4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6212811
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 97433511) is (4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1cccc(/C=C2/N=C(c3ccc(OC)c(OC)c3)OC2=O)c1.
What is the InChIKey of (4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is COMFDTKVORVEAK-LFIBNONCSA-N. The full InChI is InChI=1S/C20H19NO5/c1-4-25-15-7-5-6-13(10-15)11-16-20(22)26-19(21-16)14-8-9-17(23-2)18(12-14)24-3/h5-12H,4H2,1-3H3/b16-11+.
What are the key properties of (4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 353.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 97433511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).