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

C21H22N2O2 — CID 108936444

IUPAC(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
SMILESCc1ccccc1CCC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)O1
InChIInChI=1S/C21H22N2O2/c1-15-6-4-5-7-17(15)10-13-20-22-19(21(24)25-20)14-16-8-11-18(12-9-16)23(2)3/h4-9,11-12,14H,10,13H2,1-3H3/b19-14+
InChIKeyACIUTDCFHDNEIN-XMHGGMMESA-N
MW334.42 g/mol
LogP3.99
Rot. Bonds5

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

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108936444) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108936444
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
SMILESCc1ccccc1CCC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)O1
InChIInChI=1S/C21H22N2O2/c1-15-6-4-5-7-17(15)10-13-20-22-19(21(24)25-20)14-16-8-11-18(12-9-16)23(2)3/h4-9,11-12,14H,10,13H2,1-3H3/b19-14+
InChIKeyACIUTDCFHDNEIN-XMHGGMMESA-N
XLogP3.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935913
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one
CID 108936456
(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-[[4-(dimethylamino)phenyl]methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108936440
(4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936396
(4Z)-2-[2-(2-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936034
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 743940
(4Z)-2-butyl-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 155424545
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one
CID 1016696
4-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3102650
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 3484612

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one (CID 108936444) is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one is Cc1ccccc1CCC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)O1.
What is the InChIKey of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is ACIUTDCFHDNEIN-XMHGGMMESA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-6-4-5-7-17(15)10-13-20-22-19(21(24)25-20)14-16-8-11-18(12-9-16)23(2)3/h4-9,11-12,14H,10,13H2,1-3H3/b19-14+.
What are the key properties of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 334.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108936444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).