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

C21H19F2NO6 — CID 75460196

IUPAC(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2/N=C(c3ccc(OC(F)F)c(OC)c3)OC2=O)ccc1OC
InChIInChI=1S/C21H19F2NO6/c1-4-28-18-10-12(5-7-15(18)26-2)9-14-20(25)30-19(24-14)13-6-8-16(29-21(22)23)17(11-13)27-3/h5-11,21H,4H2,1-3H3/b14-9+
InChIKeyLVWPKSZVDUMUSJ-NTEUORMPSA-N
MW419.38 g/mol
LogP4.05
Rot. Bonds8

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

(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 75460196) has the molecular formula C21H19F2NO6 and a molecular weight of 419.38 g/mol. Its IUPAC name is (4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID75460196
Molecular FormulaC21H19F2NO6
Molecular Weight419.38 g/mol
Exact Mass419.12
IUPAC Name(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2/N=C(c3ccc(OC(F)F)c(OC)c3)OC2=O)ccc1OC
InChIInChI=1S/C21H19F2NO6/c1-4-28-18-10-12(5-7-15(18)26-2)9-14-20(25)30-19(24-14)13-6-8-16(29-21(22)23)17(11-13)27-3/h5-11,21H,4H2,1-3H3/b14-9+
InChIKeyLVWPKSZVDUMUSJ-NTEUORMPSA-N
XLogP4.05
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.05
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
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-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1129606
(4Z)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 47046656
(4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 97433511
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 18268408
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 75460196) is (4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1cc(/C=C2/N=C(c3ccc(OC(F)F)c(OC)c3)OC2=O)ccc1OC.
What is the InChIKey of (4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is LVWPKSZVDUMUSJ-NTEUORMPSA-N. The full InChI is InChI=1S/C21H19F2NO6/c1-4-28-18-10-12(5-7-15(18)26-2)9-14-20(25)30-19(24-14)13-6-8-16(29-21(22)23)17(11-13)27-3/h5-11,21H,4H2,1-3H3/b14-9+.
What are the key properties of (4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 419.38 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 75460196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).