4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one

C19H15NO4 — CID 4262125

IUPAC4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=Cc3ccc4c(c3)OCO4)C(=O)O2)cc1C
InChIInChI=1S/C19H15NO4/c1-11-3-5-14(7-12(11)2)18-20-15(19(21)24-18)8-13-4-6-16-17(9-13)23-10-22-16/h3-9H,10H2,1-2H3
InChIKeyXUMUGDKGDFTIJM-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.38
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one

4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one (PubChem CID 4262125) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
PubChem CID4262125
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=Cc3ccc4c(c3)OCO4)C(=O)O2)cc1C
InChIInChI=1S/C19H15NO4/c1-11-3-5-14(7-12(11)2)18-20-15(19(21)24-18)8-13-4-6-16-17(9-13)23-10-22-16/h3-9H,10H2,1-2H3
InChIKeyXUMUGDKGDFTIJM-UHFFFAOYSA-N
XLogP3.38
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.38
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-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4207374
(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 9394541
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one
CID 18527679
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 20831569
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
CID 6087765
(4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 754025
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 740133
2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 4810515
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 101165416
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one (CID 4262125) is 4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=NC(=Cc3ccc4c(c3)OCO4)C(=O)O2)cc1C.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
The InChIKey is XUMUGDKGDFTIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-11-3-5-14(7-12(11)2)18-20-15(19(21)24-18)8-13-4-6-16-17(9-13)23-10-22-16/h3-9H,10H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one has a molecular weight of 321.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4262125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).