(4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one

C21H17FN2O4 — CID 9052919

IUPAC(4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc1F
InChIInChI=1S/C21H17FN2O4/c1-27-18-9-4-13(11-16(18)22)12-17-21(26)28-20(23-17)14-5-7-15(8-6-14)24-10-2-3-19(24)25/h4-9,11-12H,2-3,10H2,1H3/b17-12-
InChIKeyFRTPESPRCPXYKE-ATVHPVEESA-N
MW380.38 g/mol
LogP3.31
Rot. Bonds4

About (4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one

(4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one (PubChem CID 9052919) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is (4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one
PubChem CID9052919
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name(4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc1F
InChIInChI=1S/C21H17FN2O4/c1-27-18-9-4-13(11-16(18)22)12-17-21(26)28-20(23-17)14-5-7-15(8-6-14)24-10-2-3-19(24)25/h4-9,11-12H,2-3,10H2,1H3/b17-12-
InChIKeyFRTPESPRCPXYKE-ATVHPVEESA-N
XLogP3.31
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one
CID 9052904
2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 9052877
(4Z)-2-(4-ethoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052250
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052315
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937103
4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3106048
(4E)-2-(2-fluorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937214
[4-[(E)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 1004743
methyl 2-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19669906
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 94863352

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one (CID 9052919) is (4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one is COc1ccc(/C=C2\N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc1F.
What is the InChIKey of (4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one?
The InChIKey is FRTPESPRCPXYKE-ATVHPVEESA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-27-18-9-4-13(11-16(18)22)12-17-21(26)28-20(23-17)14-5-7-15(8-6-14)24-10-2-3-19(24)25/h4-9,11-12H,2-3,10H2,1H3/b17-12-.
What are the key properties of (4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one?
(4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one has a molecular weight of 380.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 9052919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).