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

C33H31FO5 — CID 71726692

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

(1R,2R,3E)-2-(3,5-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene (PubChem CID 71726692) has the molecular formula C33H31FO5 and a molecular weight of 526.60 g/mol. Its IUPAC name is (1R,2R,3E)-2-(3,5-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene.

Molecular Properties

• Compound Name: (1R,2R,3E)-2-(3,5-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene
• PubChem CID: 71726692
• Molecular Formula: C33H31FO5
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.22
• IUPAC Name: (1R,2R,3E)-2-(3,5-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene
• SMILES: COc1ccc([C@@H]2c3c(OC)cc(OC)cc3/C(=C/c3ccc(F)cc3)[C@H]2c2cc(OC)cc(OC)c2)cc1
• InChI: InChI=1S/C33H31FO5/c1-35-24-12-8-21(9-13-24)32-31(22-15-25(36-2)17-26(16-22)37-3)28(14-20-6-10-23(34)11-7-20)29-18-27(38-4)19-30(39-5)33(29)32/h6-19,31-32H,1-5H3/b28-14-/t31-,32+/m1/s1
• InChIKey: PKCNWUHPYHOTQE-ANPYTCJRSA-N
• XLogP: 7.34
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2R,3E)-2-(3,5-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene (CID 71726692) is (1R,2R,3E)-2-(3,5-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene.

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

The canonical SMILES for (1R,2R,3E)-2-(3,5-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene is COc1ccc([C@@H]2c3c(OC)cc(OC)cc3/C(=C/c3ccc(F)cc3)[C@H]2c2cc(OC)cc(OC)c2)cc1.

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

The InChIKey is PKCNWUHPYHOTQE-ANPYTCJRSA-N. The full InChI is InChI=1S/C33H31FO5/c1-35-24-12-8-21(9-13-24)32-31(22-15-25(36-2)17-26(16-22)37-3)28(14-20-6-10-23(34)11-7-20)29-18-27(38-4)19-30(39-5)33(29)32/h6-19,31-32H,1-5H3/b28-14-/t31-,32+/m1/s1.

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

(1R,2R,3E)-2-(3,5-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene has a molecular weight of 526.60 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3E)-2-(3,5-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene is sourced from PubChem (CID 71726692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).