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

C22H23NO4 — CID 108936938

IUPAC(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccc(C)cc3)OC2=O)c(OC)cc1C
InChIInChI=1S/C22H23NO4/c1-14-5-7-16(8-6-14)9-10-21-23-18(22(24)27-21)12-17-13-19(25-3)15(2)11-20(17)26-4/h5-8,11-13H,9-10H2,1-4H3/b18-12+
InChIKeyJRFBQXZWVPSBLJ-LDADJPATSA-N
MW365.43 g/mol
LogP4.25
Rot. Bonds6

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

(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108936938) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108936938
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccc(C)cc3)OC2=O)c(OC)cc1C
InChIInChI=1S/C22H23NO4/c1-14-5-7-16(8-6-14)9-10-21-23-18(22(24)27-21)12-17-13-19(25-3)15(2)11-20(17)26-4/h5-8,11-13H,9-10H2,1-4H3/b18-12+
InChIKeyJRFBQXZWVPSBLJ-LDADJPATSA-N
XLogP4.25
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.25
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)-2-[2-(4-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936944
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108937235
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937437
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936927
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936881
(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937664
(4Z)-2-[2-(2-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936034
(4E)-2-methyl-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936871
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one (CID 108936938) is (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(CCc3ccc(C)cc3)OC2=O)c(OC)cc1C.
What is the InChIKey of (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is JRFBQXZWVPSBLJ-LDADJPATSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14-5-7-16(8-6-14)9-10-21-23-18(22(24)27-21)12-17-13-19(25-3)15(2)11-20(17)26-4/h5-8,11-13H,9-10H2,1-4H3/b18-12+.
What are the key properties of (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 365.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108936938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).