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

C21H19NO4 — CID 6087765

IUPAC(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
InChIInChI=1S/C21H19NO4/c1-21(2,3)15-7-4-13(5-8-15)10-16-20(23)26-19(22-16)14-6-9-17-18(11-14)25-12-24-17/h4-11H,12H2,1-3H3/b16-10+
InChIKeyNDCXSNQOLWCRPZ-MHWRWJLKSA-N
MW349.39 g/mol
LogP4.06
Rot. Bonds2

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

(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6087765) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6087765
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
InChIInChI=1S/C21H19NO4/c1-21(2,3)15-7-4-13(5-8-15)10-16-20(23)26-19(22-16)14-6-9-17-18(11-14)25-12-24-17/h4-11H,12H2,1-3H3/b16-10+
InChIKeyNDCXSNQOLWCRPZ-MHWRWJLKSA-N
XLogP4.06
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.06
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-[(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
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
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
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9313372
2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 590818
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one (CID 6087765) is (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one is CC(C)(C)c1ccc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc1.
What is the InChIKey of (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NDCXSNQOLWCRPZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H19NO4/c1-21(2,3)15-7-4-13(5-8-15)10-16-20(23)26-19(22-16)14-6-9-17-18(11-14)25-12-24-17/h4-11H,12H2,1-3H3/b16-10+.
What are the key properties of (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 349.39 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6087765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).