(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one

C19H17NO3 — CID 2687436

IUPAC(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(C2=N/C(=C/c3cc(C)ccc3C)C(=O)O2)c1
InChIInChI=1S/C19H17NO3/c1-12-7-8-13(2)15(9-12)11-17-19(21)23-18(20-17)14-5-4-6-16(10-14)22-3/h4-11H,1-3H3/b17-11+
InChIKeyJXXJXPKMDQTEIU-GZTJUZNOSA-N
MW307.35 g/mol
LogP3.66
Rot. Bonds3

About (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one

(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 2687436) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID2687436
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(C2=N/C(=C/c3cc(C)ccc3C)C(=O)O2)c1
InChIInChI=1S/C19H17NO3/c1-12-7-8-13(2)15(9-12)11-17-19(21)23-18(20-17)14-5-4-6-16(10-14)22-3/h4-11H,1-3H3/b17-11+
InChIKeyJXXJXPKMDQTEIU-GZTJUZNOSA-N
XLogP3.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.66
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

4-[(2,5-dimethylphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875285
(4E)-2-(2,6-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937456
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 55346702
(4Z)-2-(3-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2687417
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2687709
(4Z)-2-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 6079376
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 822677
(4E)-2-(3,4-dimethoxyphenyl)-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 8902893
(4Z)-2-(3-methoxyphenyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937695
[4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6045220

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one (CID 2687436) is (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one is COc1cccc(C2=N/C(=C/c3cc(C)ccc3C)C(=O)O2)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is JXXJXPKMDQTEIU-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12-7-8-13(2)15(9-12)11-17-19(21)23-18(20-17)14-5-4-6-16(10-14)22-3/h4-11H,1-3H3/b17-11+.
What are the key properties of (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 307.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2687436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).