methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

C19H13NO6 — CID 1098818

IUPACmethyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
InChIInChI=1S/C19H13NO6/c1-23-18(21)12-4-2-11(3-5-12)8-14-19(22)26-17(20-14)13-6-7-15-16(9-13)25-10-24-15/h2-9H,10H2,1H3/b14-8-
InChIKeyISKPPQDXBINHQW-ZSOIEALJSA-N
MW351.31 g/mol
LogP2.55
Rot. Bonds3

About methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (PubChem CID 1098818) has the molecular formula C19H13NO6 and a molecular weight of 351.31 g/mol. Its IUPAC name is methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
PubChem CID1098818
Molecular FormulaC19H13NO6
Molecular Weight351.31 g/mol
Exact Mass351.07
IUPAC Namemethyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
InChIInChI=1S/C19H13NO6/c1-23-18(21)12-4-2-11(3-5-12)8-14-19(22)26-17(20-14)13-6-7-15-16(9-13)25-10-24-15/h2-9H,10H2,1H3/b14-8-
InChIKeyISKPPQDXBINHQW-ZSOIEALJSA-N
XLogP2.55
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate with MolForge

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Related Compounds

(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
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-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
methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2876580
[4-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126195945
[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126199505
2-[4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-methylanilino]ethyl acetate
CID 9313335
[2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4254308
2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4207374
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (CID 1098818) is methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The InChIKey is ISKPPQDXBINHQW-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H13NO6/c1-23-18(21)12-4-2-11(3-5-12)8-14-19(22)26-17(20-14)13-6-7-15-16(9-13)25-10-24-15/h2-9H,10H2,1H3/b14-8-.
What are the key properties of methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate has a molecular weight of 351.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is sourced from PubChem (CID 1098818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).