(3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one

C25H21Cl2NO2 — CID 126122400

About (3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one

(3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one (PubChem CID 126122400) has the molecular formula C25H21Cl2NO2 and a molecular weight of 438.35 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
• PubChem CID: 126122400
• Molecular Formula: C25H21Cl2NO2
• Molecular Weight: 438.35 g/mol
• Exact Mass: 437.09
• IUPAC Name: (3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
• SMILES: CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)c2ccccc21
• InChI: InChI=1S/C25H21Cl2NO2/c1-3-28-23-7-5-4-6-19(23)20(25(28)29)12-18-13-21(26)24(22(27)14-18)30-15-17-10-8-16(2)9-11-17/h4-14H,3,15H2,1-2H3/b20-12-
• InChIKey: TVUPQZUGBIHATO-NDENLUEZSA-N
• XLogP: 6.79
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.35
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?

The IUPAC name of (3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one (CID 126122400) is (3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one.

What is the SMILES notation for (3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?

The canonical SMILES for (3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one is CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)c2ccccc21.

What is the InChIKey of (3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?

The InChIKey is TVUPQZUGBIHATO-NDENLUEZSA-N. The full InChI is InChI=1S/C25H21Cl2NO2/c1-3-28-23-7-5-4-6-19(23)20(25(28)29)12-18-13-21(26)24(22(27)14-18)30-15-17-10-8-16(2)9-11-17/h4-14H,3,15H2,1-2H3/b20-12-.

What are the key properties of (3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?

(3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one has a molecular weight of 438.35 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one is sourced from PubChem (CID 126122400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).