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

C21H21NO6 — CID 2694649

IUPAC(4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccccc1C1=N/C(=C/c2cc(OC)c(OC)cc2OC)C(=O)O1
InChIInChI=1S/C21H21NO6/c1-5-27-16-9-7-6-8-14(16)20-22-15(21(23)28-20)10-13-11-18(25-3)19(26-4)12-17(13)24-2/h6-12H,5H2,1-4H3/b15-10+
InChIKeyIDNCUDYQIRSAOR-XNTDXEJSSA-N
MW383.40 g/mol
LogP3.46
Rot. Bonds7

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

(4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2694649) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2694649
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccccc1C1=N/C(=C/c2cc(OC)c(OC)cc2OC)C(=O)O1
InChIInChI=1S/C21H21NO6/c1-5-27-16-9-7-6-8-14(16)20-22-15(21(23)28-20)10-13-11-18(25-3)19(26-4)12-17(13)24-2/h6-12H,5H2,1-4H3/b15-10+
InChIKeyIDNCUDYQIRSAOR-XNTDXEJSSA-N
XLogP3.46
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.46
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

(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 2647754
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966
(4Z)-2-(2-ethoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7779113
(4Z)-4-[(2-ethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6509942
2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052142
4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2896918
(4Z)-2-(2-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 7963704
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 7779117
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
(4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313670
(4Z)-2-(2-chlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19664388

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 2694649) is (4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccccc1C1=N/C(=C/c2cc(OC)c(OC)cc2OC)C(=O)O1.
What is the InChIKey of (4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is IDNCUDYQIRSAOR-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H21NO6/c1-5-27-16-9-7-6-8-14(16)20-22-15(21(23)28-20)10-13-11-18(25-3)19(26-4)12-17(13)24-2/h6-12H,5H2,1-4H3/b15-10+.
What are the key properties of (4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 383.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2694649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).