(4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one

C17H8F5NO3 — CID 20834596

IUPAC(4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C/c3c(F)c(F)c(F)c(F)c3F)C(=O)O2)cc1
InChIInChI=1S/C17H8F5NO3/c1-25-8-4-2-7(3-5-8)16-23-10(17(24)26-16)6-9-11(18)13(20)15(22)14(21)12(9)19/h2-6H,1H3/b10-6+
InChIKeyCUTQMPDWWQRTTJ-UXBLZVDNSA-N
MW369.25 g/mol
LogP3.74
Rot. Bonds3

About (4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 20834596) has the molecular formula C17H8F5NO3 and a molecular weight of 369.25 g/mol. Its IUPAC name is (4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID20834596
Molecular FormulaC17H8F5NO3
Molecular Weight369.25 g/mol
Exact Mass369.04
IUPAC Name(4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C/c3c(F)c(F)c(F)c(F)c3F)C(=O)O2)cc1
InChIInChI=1S/C17H8F5NO3/c1-25-8-4-2-7(3-5-8)16-23-10(17(24)26-16)6-9-11(18)13(20)15(22)14(21)12(9)19/h2-6H,1H3/b10-6+
InChIKeyCUTQMPDWWQRTTJ-UXBLZVDNSA-N
XLogP3.74
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
2-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3328418
(4Z)-2-(4-methoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 9312649
(4Z)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312688
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668220
(4Z)-4-[(5-chlorothiophen-2-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 17478121
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6060188
(4Z)-2-(4-methoxyphenyl)-4-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 24561640
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313256

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one (CID 20834596) is (4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C/c3c(F)c(F)c(F)c(F)c3F)C(=O)O2)cc1.
What is the InChIKey of (4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is CUTQMPDWWQRTTJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H8F5NO3/c1-25-8-4-2-7(3-5-8)16-23-10(17(24)26-16)6-9-11(18)13(20)15(22)14(21)12(9)19/h2-6H,1H3/b10-6+.
What are the key properties of (4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 369.25 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-methoxyphenyl)-4-[(2,3,4,5,6-pentafluorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 20834596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).