4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one

C18H10ClFN2O4 — CID 3940498

IUPAC4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
SMILESO=C1OC(C=Cc2cccc([N+](=O)[O-])c2)=NC1=Cc1c(F)cccc1Cl
InChIInChI=1S/C18H10ClFN2O4/c19-14-5-2-6-15(20)13(14)10-16-18(23)26-17(21-16)8-7-11-3-1-4-12(9-11)22(24)25/h1-10H
InChIKeyQHMBSXYNKYGXQT-UHFFFAOYSA-N
MW372.74 g/mol
LogP4.40
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one

4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one (PubChem CID 3940498) has the molecular formula C18H10ClFN2O4 and a molecular weight of 372.74 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
PubChem CID3940498
Molecular FormulaC18H10ClFN2O4
Molecular Weight372.74 g/mol
Exact Mass372.03
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
SMILESO=C1OC(C=Cc2cccc([N+](=O)[O-])c2)=NC1=Cc1c(F)cccc1Cl
InChIInChI=1S/C18H10ClFN2O4/c19-14-5-2-6-15(20)13(14)10-16-18(23)26-17(21-16)8-7-11-3-1-4-12(9-11)22(24)25/h1-10H
InChIKeyQHMBSXYNKYGXQT-UHFFFAOYSA-N
XLogP4.40
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.74
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 46368660
4-[(3-chlorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3689104
4-benzylidene-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3421828
4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 5214242
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 46368681
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 7297011
4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3377433
2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5000015
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5011360
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 6989887

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one (CID 3940498) is 4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one is O=C1OC(C=Cc2cccc([N+](=O)[O-])c2)=NC1=Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The InChIKey is QHMBSXYNKYGXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClFN2O4/c19-14-5-2-6-15(20)13(14)10-16-18(23)26-17(21-16)8-7-11-3-1-4-12(9-11)22(24)25/h1-10H.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one has a molecular weight of 372.74 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 3940498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).