4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

C25H21NO4 — CID 3115203

IUPAC4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESC=CCOc1ccc(C=C2N=C(c3ccc4ccccc4c3)OC2=O)cc1OCC
InChIInChI=1S/C25H21NO4/c1-3-13-29-22-12-9-17(15-23(22)28-4-2)14-21-25(27)30-24(26-21)20-11-10-18-7-5-6-8-19(18)16-20/h3,5-12,14-16H,1,4,13H2,2H3
InChIKeyWDTLXAZIECTVDF-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.15
Rot. Bonds7

About 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 3115203) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
PubChem CID3115203
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESC=CCOc1ccc(C=C2N=C(c3ccc4ccccc4c3)OC2=O)cc1OCC
InChIInChI=1S/C25H21NO4/c1-3-13-29-22-12-9-17(15-23(22)28-4-2)14-21-25(27)30-24(26-21)20-11-10-18-7-5-6-8-19(18)16-20/h3,5-12,14-16H,1,4,13H2,2H3
InChIKeyWDTLXAZIECTVDF-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4688991
(4Z)-2-naphthalen-2-yl-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199460
(4Z)-2-naphthalen-2-yl-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199434
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672590
(4Z)-4-[(3,4-diethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668305
(4Z)-2-(2-ethoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7779113
(4Z)-2-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4150331
(4Z)-2-(2-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 7963704
ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 19674884
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1129606
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 3115203) is 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is C=CCOc1ccc(C=C2N=C(c3ccc4ccccc4c3)OC2=O)cc1OCC.
What is the InChIKey of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The InChIKey is WDTLXAZIECTVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-3-13-29-22-12-9-17(15-23(22)28-4-2)14-21-25(27)30-24(26-21)20-11-10-18-7-5-6-8-19(18)16-20/h3,5-12,14-16H,1,4,13H2,2H3.
What are the key properties of 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 399.45 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 3115203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).