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

C22H23NO4 — CID 108937580

IUPAC(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCCc1cc(/C=C2/N=C(CCc3cccc(OC)c3)OC2=O)ccc1OC
InChIInChI=1S/C22H23NO4/c1-4-17-12-16(8-10-20(17)26-3)14-19-22(24)27-21(23-19)11-9-15-6-5-7-18(13-15)25-2/h5-8,10,12-14H,4,9,11H2,1-3H3/b19-14+
InChIKeyCSZCRMQDOWXOEA-XMHGGMMESA-N
MW365.43 g/mol
LogP4.20
Rot. Bonds7

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

(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108937580) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108937580
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCCc1cc(/C=C2/N=C(CCc3cccc(OC)c3)OC2=O)ccc1OC
InChIInChI=1S/C22H23NO4/c1-4-17-12-16(8-10-20(17)26-3)14-19-22(24)27-21(23-19)11-9-15-6-5-7-18(13-15)25-2/h5-8,10,12-14H,4,9,11H2,1-3H3/b19-14+
InChIKeyCSZCRMQDOWXOEA-XMHGGMMESA-N
XLogP4.20
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.20
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-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936500
(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936804
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936454
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937570
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937617
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108937235
(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937664
(4E)-2-ethyl-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937200

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one (CID 108937580) is (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one is CCc1cc(/C=C2/N=C(CCc3cccc(OC)c3)OC2=O)ccc1OC.
What is the InChIKey of (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is CSZCRMQDOWXOEA-XMHGGMMESA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-17-12-16(8-10-20(17)26-3)14-19-22(24)27-21(23-19)11-9-15-6-5-7-18(13-15)25-2/h5-8,10,12-14H,4,9,11H2,1-3H3/b19-14+.
What are the key properties of (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 365.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108937580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).