(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one

C21H21NO6 — CID 108936927

IUPAC(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3c(OC)cccc3OC)OC2=O)c(OC)cc1C
InChIInChI=1S/C21H21NO6/c1-12-9-18(27-5)13(11-17(12)26-4)10-14-21(23)28-20(22-14)19-15(24-2)7-6-8-16(19)25-3/h6-11H,1-5H3/b14-10+
InChIKeyOSSCYUBXQMGBPF-GXDHUFHOSA-N
MW383.40 g/mol
LogP3.37
Rot. Bonds6

About (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one

(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 108936927) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID108936927
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3c(OC)cccc3OC)OC2=O)c(OC)cc1C
InChIInChI=1S/C21H21NO6/c1-12-9-18(27-5)13(11-17(12)26-4)10-14-21(23)28-20(22-14)19-15(24-2)7-6-8-16(19)25-3/h6-11H,1-5H3/b14-10+
InChIKeyOSSCYUBXQMGBPF-GXDHUFHOSA-N
XLogP3.37
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.37
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-(2,6-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937456
(4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936088
2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4132107
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936938
(4E)-2-(2,6-dimethoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 108935787
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4027668
(4E)-2-methyl-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936871
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936944
(4Z)-2-(3,4-dichlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6990388
(4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2694649
(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2689794

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one (CID 108936927) is (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(c3c(OC)cccc3OC)OC2=O)c(OC)cc1C.
What is the InChIKey of (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is OSSCYUBXQMGBPF-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H21NO6/c1-12-9-18(27-5)13(11-17(12)26-4)10-14-21(23)28-20(22-14)19-15(24-2)7-6-8-16(19)25-3/h6-11H,1-5H3/b14-10+.
What are the key properties of (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one?
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 383.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 108936927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).