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

C20H17F2NO6 — CID 2689794

IUPAC(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(OC)c(OC)cc1/C=C1\N=C(c2cccc(OC(F)F)c2)OC1=O
InChIInChI=1S/C20H17F2NO6/c1-25-15-10-17(27-3)16(26-2)9-12(15)8-14-19(24)29-18(23-14)11-5-4-6-13(7-11)28-20(21)22/h4-10,20H,1-3H3/b14-8-
InChIKeyIHYARULWJSJVPS-ZSOIEALJSA-N
MW405.35 g/mol
LogP3.66
Rot. Bonds7

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

(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2689794) has the molecular formula C20H17F2NO6 and a molecular weight of 405.35 g/mol. Its IUPAC name is (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2689794
Molecular FormulaC20H17F2NO6
Molecular Weight405.35 g/mol
Exact Mass405.10
IUPAC Name(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(OC)c(OC)cc1/C=C1\N=C(c2cccc(OC(F)F)c2)OC1=O
InChIInChI=1S/C20H17F2NO6/c1-25-15-10-17(27-3)16(26-2)9-12(15)8-14-19(24)29-18(23-14)11-5-4-6-13(7-11)28-20(21)22/h4-10,20H,1-3H3/b14-8-
InChIKeyIHYARULWJSJVPS-ZSOIEALJSA-N
XLogP3.66
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.66
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-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2689793
(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2689784
2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4132107
(4Z)-2-(3,4-dichlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6990388
(4Z)-2-(3-methoxyphenyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937695
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9313690
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 18268408
(4Z)-2-(3-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2687417
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 920256
(4Z)-4-(1-benzofuran-2-ylmethylidene)-2-[3-(difluoromethoxy)phenyl]-1,3-oxazol-5-one
CID 24586775
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2399095

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 2689794) is (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(OC)c(OC)cc1/C=C1\N=C(c2cccc(OC(F)F)c2)OC1=O.
What is the InChIKey of (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is IHYARULWJSJVPS-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H17F2NO6/c1-25-15-10-17(27-3)16(26-2)9-12(15)8-14-19(24)29-18(23-14)11-5-4-6-13(7-11)28-20(21)22/h4-10,20H,1-3H3/b14-8-.
What are the key properties of (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 405.35 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2689794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).