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

C27H25NO4 — CID 6260080

IUPAC(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3C)OC2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C27H25NO4/c1-4-30-25-16-20(12-13-24(25)31-17-21-10-7-8-18(2)14-21)15-23-27(29)32-26(28-23)22-11-6-5-9-19(22)3/h5-16H,4,17H2,1-3H3/b23-15+
InChIKeySORRSKZGPKQMHE-HZHRSRAPSA-N
MW427.50 g/mol
LogP5.63
Rot. Bonds7

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

(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 6260080) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID6260080
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3C)OC2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C27H25NO4/c1-4-30-25-16-20(12-13-24(25)31-17-21-10-7-8-18(2)14-21)15-23-27(29)32-26(28-23)22-11-6-5-9-19(22)3/h5-16H,4,17H2,1-3H3/b23-15+
InChIKeySORRSKZGPKQMHE-HZHRSRAPSA-N
XLogP5.63
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 6066763
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 3562046
(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667869
(4Z)-2-(2-methylphenyl)-4-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667858
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672182
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 126032888
(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664251
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3829545
2-(2-methylphenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 3109231
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664152
(4Z)-2-(4-bromophenyl)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662904

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 6260080) is (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2/N=C(c3ccccc3C)OC2=O)ccc1OCc1cccc(C)c1.
What is the InChIKey of (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is SORRSKZGPKQMHE-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H25NO4/c1-4-30-25-16-20(12-13-24(25)31-17-21-10-7-8-18(2)14-21)15-23-27(29)32-26(28-23)22-11-6-5-9-19(22)3/h5-16H,4,17H2,1-3H3/b23-15+.
What are the key properties of (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 427.50 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6260080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).