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

C28H19ClN2O6 — CID 19674810

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

(4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 19674810) has the molecular formula C28H19ClN2O6 and a molecular weight of 514.92 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
• PubChem CID: 19674810
• Molecular Formula: C28H19ClN2O6
• Molecular Weight: 514.92 g/mol
• Exact Mass: 514.09
• IUPAC Name: (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H19ClN2O6/c1-35-25-14-18(12-23(29)26(25)36-16-17-5-4-8-22(11-17)31(33)34)13-24-28(32)37-27(30-24)21-10-9-19-6-2-3-7-20(19)15-21/h2-15H,16H2,1H3/b24-13-
• InChIKey: RXAYSKDTGQASMP-CFRMEGHHSA-N
• XLogP: 6.33
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.92
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 19674810) is (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is RXAYSKDTGQASMP-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H19ClN2O6/c1-35-25-14-18(12-23(29)26(25)36-16-17-5-4-8-22(11-17)31(33)34)13-24-28(32)37-27(30-24)21-10-9-19-6-2-3-7-20(19)15-21/h2-15H,16H2,1H3/b24-13-.

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

(4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 514.92 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 19674810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).