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

C21H21NO4 — CID 108936500

IUPAC(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCCOc1cccc(/C=C2/N=C(CCc3cccc(OC)c3)OC2=O)c1
InChIInChI=1S/C21H21NO4/c1-3-25-18-9-5-7-16(13-18)14-19-21(23)26-20(22-19)11-10-15-6-4-8-17(12-15)24-2/h4-9,12-14H,3,10-11H2,1-2H3/b19-14+
InChIKeySPCXCJJWBWYVEU-XMHGGMMESA-N
MW351.40 g/mol
LogP4.02
Rot. Bonds7

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

(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108936500) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108936500
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCCOc1cccc(/C=C2/N=C(CCc3cccc(OC)c3)OC2=O)c1
InChIInChI=1S/C21H21NO4/c1-3-25-18-9-5-7-16(13-18)14-19-21(23)26-20(22-19)11-10-15-6-4-8-17(12-15)24-2/h4-9,12-14H,3,10-11H2,1-2H3/b19-14+
InChIKeySPCXCJJWBWYVEU-XMHGGMMESA-N
XLogP4.02
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 ≤ 54.02
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

(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936804
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936454
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936490
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(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-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3652985
(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126078689
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one (CID 108936500) is (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one is CCOc1cccc(/C=C2/N=C(CCc3cccc(OC)c3)OC2=O)c1.
What is the InChIKey of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is SPCXCJJWBWYVEU-XMHGGMMESA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-25-18-9-5-7-16(13-18)14-19-21(23)26-20(22-19)11-10-15-6-4-8-17(12-15)24-2/h4-9,12-14H,3,10-11H2,1-2H3/b19-14+.
What are the key properties of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 351.40 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108936500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).