2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one

C19H15NO4 — CID 4810515

IUPAC2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCc1ccc(C=C2N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
InChIInChI=1S/C19H15NO4/c1-2-12-3-5-13(6-4-12)9-15-19(21)24-18(20-15)14-7-8-16-17(10-14)23-11-22-16/h3-10H,2,11H2,1H3
InChIKeyMXJYKUAKYWPHDQ-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.32
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one

2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4810515) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4810515
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCc1ccc(C=C2N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
InChIInChI=1S/C19H15NO4/c1-2-12-3-5-13(6-4-12)9-15-19(21)24-18(20-15)14-7-8-16-17(10-14)23-11-22-16/h3-10H,2,11H2,1H3
InChIKeyMXJYKUAKYWPHDQ-UHFFFAOYSA-N
XLogP3.32
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.32
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

(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
CID 6087765
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 740133
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 1098818
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125
2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4207374
(4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 754025
(4E)-4-[(4-ethylphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 108936192
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9313372
(4E)-4-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 108936191
2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 590818

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one (CID 4810515) is 2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one is CCc1ccc(C=C2N=C(c3ccc4c(c3)OCO4)OC2=O)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is MXJYKUAKYWPHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-2-12-3-5-13(6-4-12)9-15-19(21)24-18(20-15)14-7-8-16-17(10-14)23-11-22-16/h3-10H,2,11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one?
2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 321.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4810515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).