(1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene

C34H34O6 — CID 59502052

About (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene

(1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene (PubChem CID 59502052) has the molecular formula C34H34O6 and a molecular weight of 538.64 g/mol. Its IUPAC name is (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene.

Molecular Properties

• Compound Name: (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene
• PubChem CID: 59502052
• Molecular Formula: C34H34O6
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.24
• IUPAC Name: (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene
• SMILES: COc1ccc(/C=C2/c3cc(OC)cc(OC)c3[C@H](c3ccc(OC)cc3)[C@H]2c2cc(OC)cc(OC)c2)cc1
• InChI: InChI=1S/C34H34O6/c1-35-24-11-7-21(8-12-24)15-29-30-19-28(39-5)20-31(40-6)34(30)33(22-9-13-25(36-2)14-10-22)32(29)23-16-26(37-3)18-27(17-23)38-4/h7-20,32-33H,1-6H3/b29-15-/t32-,33+/m0/s1
• InChIKey: NWLQBPMURULYRR-ODKXTJGPSA-N
• XLogP: 7.21
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene?

The IUPAC name of (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene (CID 59502052) is (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene.

What is the SMILES notation for (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene?

The canonical SMILES for (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene is COc1ccc(/C=C2/c3cc(OC)cc(OC)c3[C@H](c3ccc(OC)cc3)[C@H]2c2cc(OC)cc(OC)c2)cc1.

What is the InChIKey of (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene?

The InChIKey is NWLQBPMURULYRR-ODKXTJGPSA-N. The full InChI is InChI=1S/C34H34O6/c1-35-24-11-7-21(8-12-24)15-29-30-19-28(39-5)20-31(40-6)34(30)33(22-9-13-25(36-2)14-10-22)32(29)23-16-26(37-3)18-27(17-23)38-4/h7-20,32-33H,1-6H3/b29-15-/t32-,33+/m0/s1.

What are the key properties of (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene?

(1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene has a molecular weight of 538.64 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3E)-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydroindene is sourced from PubChem (CID 59502052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).