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

C21H21NO6 — CID 108937736

IUPAC(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(Cc3ccc(OC)c(OC)c3)OC2=O)cc(OC)c1
InChIInChI=1S/C21H21NO6/c1-24-15-7-14(8-16(12-15)25-2)9-17-21(23)28-20(22-17)11-13-5-6-18(26-3)19(10-13)27-4/h5-10,12H,11H2,1-4H3/b17-9+
InChIKeyVOXIYSVBQINDLR-RQZCQDPDSA-N
MW383.40 g/mol
LogP3.26
Rot. Bonds7

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

(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108937736) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108937736
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(Cc3ccc(OC)c(OC)c3)OC2=O)cc(OC)c1
InChIInChI=1S/C21H21NO6/c1-24-15-7-14(8-16(12-15)25-2)9-17-21(23)28-20(22-17)11-13-5-6-18(26-3)19(10-13)27-4/h5-10,12H,11H2,1-4H3/b17-9+
InChIKeyVOXIYSVBQINDLR-RQZCQDPDSA-N
XLogP3.26
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 108935792
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108937321
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937130
(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936289
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937570
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936881
(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108936708
(4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935909
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108936440
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937658

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 108937736) is (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(Cc3ccc(OC)c(OC)c3)OC2=O)cc(OC)c1.
What is the InChIKey of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is VOXIYSVBQINDLR-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H21NO6/c1-24-15-7-14(8-16(12-15)25-2)9-17-21(23)28-20(22-17)11-13-5-6-18(26-3)19(10-13)27-4/h5-10,12H,11H2,1-4H3/b17-9+.
What are the key properties of (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 383.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108937736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).