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

C19H17NO4 — CID 108936088

IUPAC(4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(OC)c1C1=N/C(=C/c2ccc(C)cc2)C(=O)O1
InChIInChI=1S/C19H17NO4/c1-12-7-9-13(10-8-12)11-14-19(21)24-18(20-14)17-15(22-2)5-4-6-16(17)23-3/h4-11H,1-3H3/b14-11+
InChIKeyGYTWMPQVCRUWHP-SDNWHVSQSA-N
MW323.35 g/mol
LogP3.36
Rot. Bonds4

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

(4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108936088) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108936088
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(OC)c1C1=N/C(=C/c2ccc(C)cc2)C(=O)O1
InChIInChI=1S/C19H17NO4/c1-12-7-9-13(10-8-12)11-14-19(21)24-18(20-14)17-15(22-2)5-4-6-16(17)23-3/h4-11H,1-3H3/b14-11+
InChIKeyGYTWMPQVCRUWHP-SDNWHVSQSA-N
XLogP3.36
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.36
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

(4Z)-2-(2-methoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6952327
(4E)-2-(2,6-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937456
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936606
(4E)-2-(2,6-dimethoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 108935787
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936927
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936982
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
4-[(4-fluorophenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 3617505
(4Z)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 24586778
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
(4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 56689174
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one (CID 108936088) is (4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one is COc1cccc(OC)c1C1=N/C(=C/c2ccc(C)cc2)C(=O)O1.
What is the InChIKey of (4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is GYTWMPQVCRUWHP-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-7-9-13(10-8-12)11-14-19(21)24-18(20-14)17-15(22-2)5-4-6-16(17)23-3/h4-11H,1-3H3/b14-11+.
What are the key properties of (4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 323.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2,6-dimethoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108936088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).