(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one

C22H11ClN4O9 — CID 19674035

About (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19674035) has the molecular formula C22H11ClN4O9 and a molecular weight of 510.80 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19674035
• Molecular Formula: C22H11ClN4O9
• Molecular Weight: 510.80 g/mol
• Exact Mass: 510.02
• IUPAC Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C22H11ClN4O9/c23-17-10-13(25(29)30)3-7-16(17)21-24-18(22(28)36-21)9-12-1-5-15(6-2-12)35-20-8-4-14(26(31)32)11-19(20)27(33)34/h1-11H/b18-9-
• InChIKey: MERPDSBNPJRFFJ-NVMNQCDNSA-N
• XLogP: 5.20
• TPSA: 177.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.80
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 19674035) is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.

What is the InChIKey of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is MERPDSBNPJRFFJ-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H11ClN4O9/c23-17-10-13(25(29)30)3-7-16(17)21-24-18(22(28)36-21)9-12-1-5-15(6-2-12)35-20-8-4-14(26(31)32)11-19(20)27(33)34/h1-11H/b18-9-.

What are the key properties of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one?

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 510.80 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19674035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).