(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one

C20H19NO4 — CID 108937737

IUPAC(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccccc3)OC2=O)cc(OC)c1
InChIInChI=1S/C20H19NO4/c1-23-16-10-15(11-17(13-16)24-2)12-18-20(22)25-19(21-18)9-8-14-6-4-3-5-7-14/h3-7,10-13H,8-9H2,1-2H3/b18-12+
InChIKeySMBHCXUJWBTWAR-LDADJPATSA-N
MW337.38 g/mol
LogP3.63
Rot. Bonds6

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

(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one (PubChem CID 108937737) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
PubChem CID108937737
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccccc3)OC2=O)cc(OC)c1
InChIInChI=1S/C20H19NO4/c1-23-16-10-15(11-17(13-16)24-2)12-18-20(22)25-19(21-18)9-8-14-6-4-3-5-7-14/h3-7,10-13H,8-9H2,1-2H3/b18-12+
InChIKeySMBHCXUJWBTWAR-LDADJPATSA-N
XLogP3.63
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.63
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-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937617
(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)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937736
(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936289
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936454
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108935994

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one (CID 108937737) is (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(CCc3ccccc3)OC2=O)cc(OC)c1.
What is the InChIKey of (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one?
The InChIKey is SMBHCXUJWBTWAR-LDADJPATSA-N. The full InChI is InChI=1S/C20H19NO4/c1-23-16-10-15(11-17(13-16)24-2)12-18-20(22)25-19(21-18)9-8-14-6-4-3-5-7-14/h3-7,10-13H,8-9H2,1-2H3/b18-12+.
What are the key properties of (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one?
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one has a molecular weight of 337.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one is sourced from PubChem (CID 108937737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).