4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

C21H21NO4 — CID 4150331

IUPAC4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCCOc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1OCC
InChIInChI=1S/C21H21NO4/c1-3-12-25-18-11-10-15(14-19(18)24-4-2)13-17-21(23)26-20(22-17)16-8-6-5-7-9-16/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyLDUZXFJTNCZXNM-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.22
Rot. Bonds7

About 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 4150331) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID4150331
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCCOc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1OCC
InChIInChI=1S/C21H21NO4/c1-3-12-25-18-11-10-15(14-19(18)24-4-2)13-17-21(23)26-20(22-17)16-8-6-5-7-9-16/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyLDUZXFJTNCZXNM-UHFFFAOYSA-N
XLogP4.22
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.22
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

4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3574561
N-[4-[(4Z)-4-[(3-ethoxy-4-propoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666231
(4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199359
(4Z)-2-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2911184
(4Z)-4-[(3,4-diethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668305
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672590
2-(4-chloro-3-nitrophenyl)-4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4314697
N-[4-[(4Z)-4-[[3-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666579
(4Z)-2-(3-bromophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669648
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199415
4-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2899712

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 4150331) is 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is CCCOc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1OCC.
What is the InChIKey of 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is LDUZXFJTNCZXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-12-25-18-11-10-15(14-19(18)24-4-2)13-17-21(23)26-20(22-17)16-8-6-5-7-9-16/h5-11,13-14H,3-4,12H2,1-2H3.
What are the key properties of 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 351.40 g/mol, XLogP of 4.22, 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-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 4150331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).