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

C21H21NO3 — CID 108937235

IUPAC(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCc3ccc(C)cc3)OC2=O)cc1C
InChIInChI=1S/C21H21NO3/c1-14-4-6-16(7-5-14)9-11-20-22-18(21(23)25-20)13-17-8-10-19(24-3)15(2)12-17/h4-8,10,12-13H,9,11H2,1-3H3/b18-13+
InChIKeyVVFAVVZQRYNTLK-QGOAFFKASA-N
MW335.40 g/mol
LogP4.24
Rot. Bonds5

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

(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108937235) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108937235
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCc3ccc(C)cc3)OC2=O)cc1C
InChIInChI=1S/C21H21NO3/c1-14-4-6-16(7-5-14)9-11-20-22-18(21(23)25-20)13-17-8-10-19(24-3)15(2)12-17/h4-8,10,12-13H,9,11H2,1-3H3/b18-13+
InChIKeyVVFAVVZQRYNTLK-QGOAFFKASA-N
XLogP4.24
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936938
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-2-ethyl-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937200
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937617
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936944
(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)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(4Z)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 24586778
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937437

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one (CID 108937235) is (4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(CCc3ccc(C)cc3)OC2=O)cc1C.
What is the InChIKey of (4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is VVFAVVZQRYNTLK-QGOAFFKASA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-4-6-16(7-5-14)9-11-20-22-18(21(23)25-20)13-17-8-10-19(24-3)15(2)12-17/h4-8,10,12-13H,9,11H2,1-3H3/b18-13+.
What are the key properties of (4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 335.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108937235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).