methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate

C36H39FO4 — CID 67359986

About methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate

methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate (PubChem CID 67359986) has the molecular formula C36H39FO4 and a molecular weight of 554.70 g/mol. Its IUPAC name is methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
• PubChem CID: 67359986
• Molecular Formula: C36H39FO4
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.28
• IUPAC Name: methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
• SMILES: COC(=O)[C@@H]1CC[C@]12CCCc1ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C4=CCCC4(C)C)c3)cc12
• InChI: InChI=1S/C36H39FO4/c1-35(2)16-6-8-30(35)28-19-23(9-13-27(28)29-20-25(39-3)12-14-33(29)37)22-41-26-11-10-24-7-5-17-36(32(24)21-26)18-15-31(36)34(38)40-4/h8-14,19-21,31H,5-7,15-18,22H2,1-4H3/t31-,36+/m0/s1
• InChIKey: FCQBLGHJQHEJRN-SVXHESJVSA-N
• XLogP: 8.44
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?

The IUPAC name of methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate (CID 67359986) is methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate.

What is the SMILES notation for methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?

The canonical SMILES for methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate is COC(=O)[C@@H]1CC[C@]12CCCc1ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C4=CCCC4(C)C)c3)cc12.

What is the InChIKey of methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?

The InChIKey is FCQBLGHJQHEJRN-SVXHESJVSA-N. The full InChI is InChI=1S/C36H39FO4/c1-35(2)16-6-8-30(35)28-19-23(9-13-27(28)29-20-25(39-3)12-14-33(29)37)22-41-26-11-10-24-7-5-17-36(32(24)21-26)18-15-31(36)34(38)40-4/h8-14,19-21,31H,5-7,15-18,22H2,1-4H3/t31-,36+/m0/s1.

What are the key properties of methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?

methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate has a molecular weight of 554.70 g/mol, XLogP of 8.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate is sourced from PubChem (CID 67359986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).