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

C19H15NO6 — CID 171982742

IUPAC(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(OC)c(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)c1
InChIInChI=1S/C19H15NO6/c1-22-13-4-6-15(23-2)12(7-13)8-14-19(21)26-18(20-14)11-3-5-16-17(9-11)25-10-24-16/h3-9H,10H2,1-2H3/b14-8-
InChIKeyKUTMCAOORIFJEZ-ZSOIEALJSA-N
MW353.33 g/mol
LogP2.78
Rot. Bonds4

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

(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 171982742) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID171982742
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(OC)c(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)c1
InChIInChI=1S/C19H15NO6/c1-22-13-4-6-15(23-2)12(7-13)8-14-19(21)26-18(20-14)11-3-5-16-17(9-11)25-10-24-16/h3-9H,10H2,1-2H3/b14-8-
InChIKeyKUTMCAOORIFJEZ-ZSOIEALJSA-N
XLogP2.78
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 822677
[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126199505
4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 5218234
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 920256
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015
[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 126196397
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 2254285
2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 73394467
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 17493413
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 1048887

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 171982742) is (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(OC)c(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)c1.
What is the InChIKey of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KUTMCAOORIFJEZ-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H15NO6/c1-22-13-4-6-15(23-2)12(7-13)8-14-19(21)26-18(20-14)11-3-5-16-17(9-11)25-10-24-16/h3-9H,10H2,1-2H3/b14-8-.
What are the key properties of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 353.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 171982742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).