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

C20H15F2NO6 — CID 9313360

IUPAC(4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(F)F
InChIInChI=1S/C20H15F2NO6/c1-2-25-16-8-11(3-5-15(16)28-20(21)22)7-13-19(24)29-18(23-13)12-4-6-14-17(9-12)27-10-26-14/h3-9,20H,2,10H2,1H3/b13-7-
InChIKeyNTFZEBJYHBZCSF-QPEQYQDCSA-N
MW403.34 g/mol
LogP3.76
Rot. Bonds6

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

(4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 9313360) has the molecular formula C20H15F2NO6 and a molecular weight of 403.34 g/mol. Its IUPAC name is (4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
PubChem CID9313360
Molecular FormulaC20H15F2NO6
Molecular Weight403.34 g/mol
Exact Mass403.09
IUPAC Name(4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(F)F
InChIInChI=1S/C20H15F2NO6/c1-2-25-16-8-11(3-5-15(16)28-20(21)22)7-13-19(24)29-18(23-13)12-4-6-14-17(9-12)27-10-26-14/h3-9,20H,2,10H2,1H3/b13-7-
InChIKeyNTFZEBJYHBZCSF-QPEQYQDCSA-N
XLogP3.76
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.76
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

2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 71903768
(4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2491027
(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 75460196
(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 2694656
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630
(4Z)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662112
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
[2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4223289
2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 4810515
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672590
(4Z)-4-[(3,4-diethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668305

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 9313360) is (4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(F)F.
What is the InChIKey of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is NTFZEBJYHBZCSF-QPEQYQDCSA-N. The full InChI is InChI=1S/C20H15F2NO6/c1-2-25-16-8-11(3-5-15(16)28-20(21)22)7-13-19(24)29-18(23-13)12-4-6-14-17(9-12)27-10-26-14/h3-9,20H,2,10H2,1H3/b13-7-.
What are the key properties of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 403.34 g/mol, XLogP of 3.76, 6 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-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 9313360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).