(4Z)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

C29H27ClN2O6 — CID 6516995

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

(4Z)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 6516995) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is (4Z)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 6516995
• Molecular Formula: C29H27ClN2O6
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.16
• IUPAC Name: (4Z)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H27ClN2O6/c1-5-36-25-16-19(14-23(30)26(25)37-17-18-7-6-8-22(13-18)32(34)35)15-24-28(33)38-27(31-24)20-9-11-21(12-10-20)29(2,3)4/h6-16H,5,17H2,1-4H3/b24-15-
• InChIKey: MAWTWRYPDODROE-IWIPYMOSSA-N
• XLogP: 6.87
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	6.87
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)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 6516995) is (4Z)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is MAWTWRYPDODROE-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-5-36-25-16-19(14-23(30)26(25)37-17-18-7-6-8-22(13-18)32(34)35)15-24-28(33)38-27(31-24)20-9-11-21(12-10-20)29(2,3)4/h6-16H,5,17H2,1-4H3/b24-15-.

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

(4Z)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 535.00 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-tert-butylphenyl)-4-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6516995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).