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

C20H11N3O7 — CID 5284821

IUPAC(4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H11N3O7/c24-20-17(21-19(30-20)13-4-2-6-15(10-13)23(27)28)11-16-7-8-18(29-16)12-3-1-5-14(9-12)22(25)26/h1-11H/b17-11-
InChIKeyXXTWNUVYWFIQLC-BOPFTXTBSA-N
MW405.32 g/mol
LogP4.11
Rot. Bonds5

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

(4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 5284821) has the molecular formula C20H11N3O7 and a molecular weight of 405.32 g/mol. Its IUPAC name is (4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
PubChem CID5284821
Molecular FormulaC20H11N3O7
Molecular Weight405.32 g/mol
Exact Mass405.06
IUPAC Name(4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H11N3O7/c24-20-17(21-19(30-20)13-4-2-6-15(10-13)23(27)28)11-16-7-8-18(29-16)12-3-1-5-14(9-12)22(25)26/h1-11H/b17-11-
InChIKeyXXTWNUVYWFIQLC-BOPFTXTBSA-N
XLogP4.11
TPSA138.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 5284821) is (4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The InChIKey is XXTWNUVYWFIQLC-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H11N3O7/c24-20-17(21-19(30-20)13-4-2-6-15(10-13)23(27)28)11-16-7-8-18(29-16)12-3-1-5-14(9-12)22(25)26/h1-11H/b17-11-.
What are the key properties of (4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 405.32 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-nitrophenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5284821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).