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

C27H25NO5 — CID 6066763

IUPAC(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3OC)OC2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C27H25NO5/c1-4-31-25-16-19(12-13-24(25)32-17-20-9-7-8-18(2)14-20)15-22-27(29)33-26(28-22)21-10-5-6-11-23(21)30-3/h5-16H,4,17H2,1-3H3/b22-15+
InChIKeyRSCQZCDWCCNXPG-PXLXIMEGSA-N
MW443.50 g/mol
LogP5.33
Rot. Bonds8

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

(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 6066763) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID6066763
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3OC)OC2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C27H25NO5/c1-4-31-25-16-19(12-13-24(25)32-17-20-9-7-8-18(2)14-20)15-22-27(29)33-26(28-22)21-10-5-6-11-23(21)30-3/h5-16H,4,17H2,1-3H3/b22-15+
InChIKeyRSCQZCDWCCNXPG-PXLXIMEGSA-N
XLogP5.33
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.33
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

(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 6260080
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 126032888
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672182
(4Z)-2-(2-ethoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7779113
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 3562046
(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664251
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966
4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3369007
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726
2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052142

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one (CID 6066763) is (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2/N=C(c3ccccc3OC)OC2=O)ccc1OCc1cccc(C)c1.
What is the InChIKey of (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is RSCQZCDWCCNXPG-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H25NO5/c1-4-31-25-16-19(12-13-24(25)32-17-20-9-7-8-18(2)14-20)15-22-27(29)33-26(28-22)21-10-5-6-11-23(21)30-3/h5-16H,4,17H2,1-3H3/b22-15+.
What are the key properties of (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one?
(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 443.50 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6066763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).