(3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one

C26H23ClFNO3 — CID 126122201

About (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one

(3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one (PubChem CID 126122201) has the molecular formula C26H23ClFNO3 and a molecular weight of 451.93 g/mol. Its IUPAC name is (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
• PubChem CID: 126122201
• Molecular Formula: C26H23ClFNO3
• Molecular Weight: 451.93 g/mol
• Exact Mass: 451.14
• IUPAC Name: (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
• SMILES: CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Cl)c1OCc1cccc(F)c1
• InChI: InChI=1S/C26H23ClFNO3/c1-3-29-23-11-6-5-10-20(23)21(26(29)30)13-18-14-22(27)25(24(15-18)31-4-2)32-16-17-8-7-9-19(28)12-17/h5-15H,3-4,16H2,1-2H3/b21-13-
• InChIKey: LLNZJFYCPAGQHY-BKUYFWCQSA-N
• XLogP: 6.36
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.93
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?

The IUPAC name of (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one (CID 126122201) is (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one.

What is the SMILES notation for (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?

The canonical SMILES for (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one is CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Cl)c1OCc1cccc(F)c1.

What is the InChIKey of (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?

The InChIKey is LLNZJFYCPAGQHY-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H23ClFNO3/c1-3-29-23-11-6-5-10-20(23)21(26(29)30)13-18-14-22(27)25(24(15-18)31-4-2)32-16-17-8-7-9-19(28)12-17/h5-15H,3-4,16H2,1-2H3/b21-13-.

What are the key properties of (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?

(3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one has a molecular weight of 451.93 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one is sourced from PubChem (CID 126122201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).