(4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one

C27H25NO5 — CID 2399125

IUPAC(4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)O2)cc1OCC
InChIInChI=1S/C27H25NO5/c1-3-30-24-14-13-21(17-25(24)31-4-2)26-28-23(27(29)33-26)16-20-11-8-12-22(15-20)32-18-19-9-6-5-7-10-19/h5-17H,3-4,18H2,1-2H3/b23-16-
InChIKeyAGINJMJLEQWPDV-KQWNVCNZSA-N
MW443.50 g/mol
LogP5.41
Rot. Bonds9

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

(4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2399125) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2399125
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)O2)cc1OCC
InChIInChI=1S/C27H25NO5/c1-3-30-24-14-13-21(17-25(24)31-4-2)26-28-23(27(29)33-26)16-20-11-8-12-22(15-20)32-18-19-9-6-5-7-10-19/h5-17H,3-4,18H2,1-2H3/b23-16-
InChIKeyAGINJMJLEQWPDV-KQWNVCNZSA-N
XLogP5.41
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.41
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)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126078689
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672585
(4Z)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 47046656
(4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 97433511
2-(3-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106121
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663657
2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4070727
(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-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670732
(4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665542

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 2399125) is (4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)O2)cc1OCC.
What is the InChIKey of (4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is AGINJMJLEQWPDV-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H25NO5/c1-3-30-24-14-13-21(17-25(24)31-4-2)26-28-23(27(29)33-26)16-20-11-8-12-22(15-20)32-18-19-9-6-5-7-10-19/h5-17H,3-4,18H2,1-2H3/b23-16-.
What are the key properties of (4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 443.50 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,4-diethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2399125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).