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

C26H23NO5 — CID 6508827

IUPAC(4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCOc1cc(COc2ccc(/C=C3/N=C(C)OC3=O)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H23NO5/c1-18-27-23(26(28)32-18)14-19-8-11-22(12-9-19)30-17-21-10-13-24(25(15-21)29-2)31-16-20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3/b23-14+
InChIKeyDJKTVKPCRKYJOD-OEAKJJBVSA-N
MW429.47 g/mol
LogP5.17
Rot. Bonds8

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

(4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 6508827) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID6508827
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name(4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCOc1cc(COc2ccc(/C=C3/N=C(C)OC3=O)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H23NO5/c1-18-27-23(26(28)32-18)14-19-8-11-22(12-9-19)30-17-21-10-13-24(25(15-21)29-2)31-16-20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3/b23-14+
InChIKeyDJKTVKPCRKYJOD-OEAKJJBVSA-N
XLogP5.17
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one with MolForge

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Related Compounds

(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 993914
(4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 75460195
4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3488822
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 126032888
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665278
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 126010683
(5E)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-3H-pyrrol-4-one
CID 6508826
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 3562046
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672698
(4E)-2-methyl-4-[(2-nitro-5-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 135051857
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668414
[4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate
CID 68846908

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one (CID 6508827) is (4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one is COc1cc(COc2ccc(/C=C3/N=C(C)OC3=O)cc2)ccc1OCc1ccccc1.
What is the InChIKey of (4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is DJKTVKPCRKYJOD-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H23NO5/c1-18-27-23(26(28)32-18)14-19-8-11-22(12-9-19)30-17-21-10-13-24(25(15-21)29-2)31-16-20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3/b23-14+.
What are the key properties of (4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one?
(4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 429.47 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 6508827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).