(4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one

C21H21NO4 — CID 108937529

IUPAC(4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3c(C)cc(C)cc3C)C(=O)O2)cc1OC
InChIInChI=1S/C21H21NO4/c1-12-8-13(2)16(14(3)9-12)11-17-21(23)26-20(22-17)15-6-7-18(24-4)19(10-15)25-5/h6-11H,1-5H3/b17-11-
InChIKeyAJBFSMCELQOVCN-BOPFTXTBSA-N
MW351.40 g/mol
LogP3.97
Rot. Bonds4

About (4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108937529) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108937529
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3c(C)cc(C)cc3C)C(=O)O2)cc1OC
InChIInChI=1S/C21H21NO4/c1-12-8-13(2)16(14(3)9-12)11-17-21(23)26-20(22-17)15-6-7-18(24-4)19(10-15)25-5/h6-11H,1-5H3/b17-11-
InChIKeyAJBFSMCELQOVCN-BOPFTXTBSA-N
XLogP3.97
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-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-(3,4-dimethoxyphenyl)-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 8902893
2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4132107
2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4516440
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 46368712
4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 3687223
2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1108514
(4Z)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 24586778
[4-[[2-(3,4-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4582721
N-[4-[(Z)-[2-(3,4-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892406
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 822677
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one (CID 108937529) is (4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C\c3c(C)cc(C)cc3C)C(=O)O2)cc1OC.
What is the InChIKey of (4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is AJBFSMCELQOVCN-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H21NO4/c1-12-8-13(2)16(14(3)9-12)11-17-21(23)26-20(22-17)15-6-7-18(24-4)19(10-15)25-5/h6-11H,1-5H3/b17-11-.
What are the key properties of (4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 351.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108937529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).