(4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one

C22H21F2NO6 — CID 2491027

IUPAC(4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3ccc(OC(F)F)c(OC)c3)C(=O)O2)cc1OCC
InChIInChI=1S/C22H21F2NO6/c1-4-28-16-9-7-14(12-19(16)29-5-2)20-25-15(21(26)31-20)10-13-6-8-17(30-22(23)24)18(11-13)27-3/h6-12,22H,4-5H2,1-3H3/b15-10-
InChIKeyUWZPRBAAIXYSBL-GDNBJRDFSA-N
MW433.41 g/mol
LogP4.44
Rot. Bonds9

About (4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2491027) has the molecular formula C22H21F2NO6 and a molecular weight of 433.41 g/mol. Its IUPAC name is (4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
PubChem CID2491027
Molecular FormulaC22H21F2NO6
Molecular Weight433.41 g/mol
Exact Mass433.13
IUPAC Name(4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3ccc(OC(F)F)c(OC)c3)C(=O)O2)cc1OCC
InChIInChI=1S/C22H21F2NO6/c1-4-28-16-9-7-14(12-19(16)29-5-2)20-25-15(21(26)31-20)10-13-6-8-17(30-22(23)24)18(11-13)27-3/h6-12,22H,4-5H2,1-3H3/b15-10-
InChIKeyUWZPRBAAIXYSBL-GDNBJRDFSA-N
XLogP4.44
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.44
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
(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 75460196
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052315
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 9313360
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 18268408
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672590
(4Z)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662112
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1129606

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 2491027) is (4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C\c3ccc(OC(F)F)c(OC)c3)C(=O)O2)cc1OCC.
What is the InChIKey of (4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is UWZPRBAAIXYSBL-GDNBJRDFSA-N. The full InChI is InChI=1S/C22H21F2NO6/c1-4-28-16-9-7-14(12-19(16)29-5-2)20-25-15(21(26)31-20)10-13-6-8-17(30-22(23)24)18(11-13)27-3/h6-12,22H,4-5H2,1-3H3/b15-10-.
What are the key properties of (4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 433.41 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,4-diethoxyphenyl)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2491027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).