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

C20H14F2N2O3 — CID 9052904

IUPAC(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(N3CCCC3=O)cc2)=N/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C20H14F2N2O3/c21-15-8-3-12(10-16(15)22)11-17-20(26)27-19(23-17)13-4-6-14(7-5-13)24-9-1-2-18(24)25/h3-8,10-11H,1-2,9H2/b17-11-
InChIKeyPIBRHYOZTMPVAK-BOPFTXTBSA-N
MW368.34 g/mol
LogP3.44
Rot. Bonds3

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

(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one (PubChem CID 9052904) has the molecular formula C20H14F2N2O3 and a molecular weight of 368.34 g/mol. Its IUPAC name is (4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one
PubChem CID9052904
Molecular FormulaC20H14F2N2O3
Molecular Weight368.34 g/mol
Exact Mass368.10
IUPAC Name(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(N3CCCC3=O)cc2)=N/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C20H14F2N2O3/c21-15-8-3-12(10-16(15)22)11-17-20(26)27-19(23-17)13-4-6-14(7-5-13)24-9-1-2-18(24)25/h3-8,10-11H,1-2,9H2/b17-11-
InChIKeyPIBRHYOZTMPVAK-BOPFTXTBSA-N
XLogP3.44
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one
CID 9052919
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-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 75407034
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
(4Z)-2-(3-chlorophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312954
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9313372
(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 2302510
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052315
1-[4-[(3,4-difluorophenyl)methoxy]phenyl]pyrrolidin-2-one
CID 141084193
N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76879492
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one
CID 18527679

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one (CID 9052904) is (4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one is O=C1OC(c2ccc(N3CCCC3=O)cc2)=N/C1=C\c1ccc(F)c(F)c1.
What is the InChIKey of (4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one?
The InChIKey is PIBRHYOZTMPVAK-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H14F2N2O3/c21-15-8-3-12(10-16(15)22)11-17-20(26)27-19(23-17)13-4-6-14(7-5-13)24-9-1-2-18(24)25/h3-8,10-11H,1-2,9H2/b17-11-.
What are the key properties of (4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one?
(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one has a molecular weight of 368.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 9052904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).