ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate

C33H37FO3 — CID 58379702

About ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate

ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 58379702) has the molecular formula C33H37FO3 and a molecular weight of 500.65 g/mol. Its IUPAC name is ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

• Compound Name: ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
• PubChem CID: 58379702
• Molecular Formula: C33H37FO3
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.27
• IUPAC Name: ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
• SMILES: CCOC(=O)[C@@H]1C[C@]12CCc1ccc(OCc3ccc(-c4cc(C)ccc4F)c(CC(C)(C)C)c3)cc12
• InChI: InChI=1S/C33H37FO3/c1-6-36-31(35)29-19-33(29)14-13-23-9-10-25(17-28(23)33)37-20-22-8-11-26(24(16-22)18-32(3,4)5)27-15-21(2)7-12-30(27)34/h7-12,15-17,29H,6,13-14,18-20H2,1-5H3/t29-,33-/m0/s1
• InChIKey: KIFFJXRFZUPJKJ-ZQAZVOLISA-N
• XLogP: 7.74
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?

The IUPAC name of ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate (CID 58379702) is ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate.

What is the SMILES notation for ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?

The canonical SMILES for ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@@H]1C[C@]12CCc1ccc(OCc3ccc(-c4cc(C)ccc4F)c(CC(C)(C)C)c3)cc12.

What is the InChIKey of ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?

The InChIKey is KIFFJXRFZUPJKJ-ZQAZVOLISA-N. The full InChI is InChI=1S/C33H37FO3/c1-6-36-31(35)29-19-33(29)14-13-23-9-10-25(17-28(23)33)37-20-22-8-11-26(24(16-22)18-32(3,4)5)27-15-21(2)7-12-30(27)34/h7-12,15-17,29H,6,13-14,18-20H2,1-5H3/t29-,33-/m0/s1.

What are the key properties of ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?

ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 500.65 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 58379702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).