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

C20H19NO3 — CID 108937069

IUPAC(4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C/c3ccc(OC(C)C)cc3)C(=O)O2)c1
InChIInChI=1S/C20H19NO3/c1-13(2)23-17-9-7-15(8-10-17)12-18-20(22)24-19(21-18)16-6-4-5-14(3)11-16/h4-13H,1-3H3/b18-12+
InChIKeyYDDQDRJRGKXNNI-LDADJPATSA-N
MW321.38 g/mol
LogP4.13
Rot. Bonds4

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

(4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108937069) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108937069
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C/c3ccc(OC(C)C)cc3)C(=O)O2)c1
InChIInChI=1S/C20H19NO3/c1-13(2)23-17-9-7-15(8-10-17)12-18-20(22)24-19(21-18)16-6-4-5-14(3)11-16/h4-13H,1-3H3/b18-12+
InChIKeyYDDQDRJRGKXNNI-LDADJPATSA-N
XLogP4.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)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

(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
(4E)-4-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 108936191
[4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
CID 2895031
[4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 2583833
(4Z)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 24586778
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108937063
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830
(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 34852441
2-(3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1218979
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9100648

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 108937069) is (4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is Cc1cccc(C2=N/C(=C/c3ccc(OC(C)C)cc3)C(=O)O2)c1.
What is the InChIKey of (4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is YDDQDRJRGKXNNI-LDADJPATSA-N. The full InChI is InChI=1S/C20H19NO3/c1-13(2)23-17-9-7-15(8-10-17)12-18-20(22)24-19(21-18)16-6-4-5-14(3)11-16/h4-13H,1-3H3/b18-12+.
What are the key properties of (4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 321.38 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108937069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).