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

C25H21NO4 — CID 126078689

IUPAC(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C/c3cccc(OCc4ccccc4)c3)C(=O)O2)cc1
InChIInChI=1S/C25H21NO4/c1-2-28-21-13-11-20(12-14-21)24-26-23(25(27)30-24)16-19-9-6-10-22(15-19)29-17-18-7-4-3-5-8-18/h3-16H,2,17H2,1H3/b23-16+
InChIKeyUVSSYCXSJBEPNS-XQNSMLJCSA-N
MW399.45 g/mol
LogP5.01
Rot. Bonds7

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

(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 126078689) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID126078689
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C/c3cccc(OCc4ccccc4)c3)C(=O)O2)cc1
InChIInChI=1S/C25H21NO4/c1-2-28-21-13-11-20(12-14-21)24-26-23(25(27)30-24)16-19-9-6-10-22(15-19)29-17-18-7-4-3-5-8-18/h3-16H,2,17H2,1H3/b23-16+
InChIKeyUVSSYCXSJBEPNS-XQNSMLJCSA-N
XLogP5.01
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.01
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

(4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2399125
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663657
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672585
(4Z)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663680
2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5219997
2-(4-fluorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 2875397
(4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665542
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665278
2-(3-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106121
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
(4Z)-2-(4-phenylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665302
(4Z)-4-[[3-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664522

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 126078689) is (4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C/c3cccc(OCc4ccccc4)c3)C(=O)O2)cc1.
What is the InChIKey of (4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is UVSSYCXSJBEPNS-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H21NO4/c1-2-28-21-13-11-20(12-14-21)24-26-23(25(27)30-24)16-19-9-6-10-22(15-19)29-17-18-7-4-3-5-8-18/h3-16H,2,17H2,1H3/b23-16+.
What are the key properties of (4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 399.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 126078689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).