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

C21H22N2O3 — CID 108936454

IUPAC(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1cccc(CCC2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)c1
InChIInChI=1S/C21H22N2O3/c1-23(2)17-10-7-16(8-11-17)14-19-21(24)26-20(22-19)12-9-15-5-4-6-18(13-15)25-3/h4-8,10-11,13-14H,9,12H2,1-3H3/b19-14+
InChIKeyRPNJXVSEHUVVNR-XMHGGMMESA-N
MW350.42 g/mol
LogP3.69
Rot. Bonds6

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

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108936454) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108936454
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1cccc(CCC2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)c1
InChIInChI=1S/C21H22N2O3/c1-23(2)17-10-7-16(8-11-17)14-19-21(24)26-20(22-19)12-9-15-5-4-6-18(13-15)25-3/h4-8,10-11,13-14H,9,12H2,1-3H3/b19-14+
InChIKeyRPNJXVSEHUVVNR-XMHGGMMESA-N
XLogP3.69
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936804
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936500
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108936440
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one
CID 108936456
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936444
(4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937091
(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936289
4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 155277952

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one (CID 108936454) is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one is COc1cccc(CCC2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)c1.
What is the InChIKey of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is RPNJXVSEHUVVNR-XMHGGMMESA-N. The full InChI is InChI=1S/C21H22N2O3/c1-23(2)17-10-7-16(8-11-17)14-19-21(24)26-20(22-19)12-9-15-5-4-6-18(13-15)25-3/h4-8,10-11,13-14H,9,12H2,1-3H3/b19-14+.
What are the key properties of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 350.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108936454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).