(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

C20H10ClFN2O5 — CID 2203916

IUPAC(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C20H10ClFN2O5/c21-16-9-13(24(26)27)4-6-15(16)18-7-5-14(28-18)10-17-20(25)29-19(23-17)11-2-1-3-12(22)8-11/h1-10H/b17-10-
InChIKeyNTWCCDXCCHZBJG-YVLHZVERSA-N
MW412.76 g/mol
LogP4.99
Rot. Bonds4

About (4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 2203916) has the molecular formula C20H10ClFN2O5 and a molecular weight of 412.76 g/mol. Its IUPAC name is (4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
PubChem CID2203916
Molecular FormulaC20H10ClFN2O5
Molecular Weight412.76 g/mol
Exact Mass412.03
IUPAC Name(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C20H10ClFN2O5/c21-16-9-13(24(26)27)4-6-15(16)18-7-5-14(28-18)10-17-20(25)29-19(23-17)11-2-1-3-12(22)8-11/h1-10H/b17-10-
InChIKeyNTWCCDXCCHZBJG-YVLHZVERSA-N
XLogP4.99
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (CID 2203916) is (4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of (4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is NTWCCDXCCHZBJG-YVLHZVERSA-N. The full InChI is InChI=1S/C20H10ClFN2O5/c21-16-9-13(24(26)27)4-6-15(16)18-7-5-14(28-18)10-17-20(25)29-19(23-17)11-2-1-3-12(22)8-11/h1-10H/b17-10-.
What are the key properties of (4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 412.76 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2203916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).