tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate

C26H27Cl2NO6 — CID 86632060

About tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate

tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate (PubChem CID 86632060) has the molecular formula C26H27Cl2NO6 and a molecular weight of 520.41 g/mol. Its IUPAC name is tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
• PubChem CID: 86632060
• Molecular Formula: C26H27Cl2NO6
• Molecular Weight: 520.41 g/mol
• Exact Mass: 519.12
• IUPAC Name: tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
• SMILES: COC(=O)C(C)(C)COc1ccc(Cl)cc1/C=C1\C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21
• InChI: InChI=1S/C26H27Cl2NO6/c1-25(2,3)35-24(32)29-20-13-17(28)7-9-18(20)19(22(29)30)12-15-11-16(27)8-10-21(15)34-14-26(4,5)23(31)33-6/h7-13H,14H2,1-6H3/b19-12-
• InChIKey: DHUMBMOLFMFQCZ-UNOMPAQXSA-N
• XLogP: 6.39
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?

The IUPAC name of tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate (CID 86632060) is tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate.

What is the SMILES notation for tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?

The canonical SMILES for tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate is COC(=O)C(C)(C)COc1ccc(Cl)cc1/C=C1\C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21.

What is the InChIKey of tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?

The InChIKey is DHUMBMOLFMFQCZ-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H27Cl2NO6/c1-25(2,3)35-24(32)29-20-13-17(28)7-9-18(20)19(22(29)30)12-15-11-16(27)8-10-21(15)34-14-26(4,5)23(31)33-6/h7-13H,14H2,1-6H3/b19-12-.

What are the key properties of tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?

tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate has a molecular weight of 520.41 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 86632060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).