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

C36H41FO4 — CID 76548484

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

methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate (PubChem CID 76548484) has the molecular formula C36H41FO4 and a molecular weight of 556.72 g/mol. Its IUPAC name is methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
• PubChem CID: 76548484
• Molecular Formula: C36H41FO4
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.30
• IUPAC Name: methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
• SMILES: COC(=O)C1CCC12CCCc1ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C4CCCC4(C)C)c3)cc12
• InChI: InChI=1S/C36H41FO4/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/h9-14,19-21,30-31H,5-8,15-18,22H2,1-4H3
• InChIKey: IEVJTOUTDBWAKI-UHFFFAOYSA-N
• XLogP: 8.53
• 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	556.72
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate (CID 76548484) is methyl 6-[[3-(2,2-dimethylcyclopentyl)-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 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?

The canonical SMILES for methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate is COC(=O)C1CCC12CCCc1ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C4CCCC4(C)C)c3)cc12.

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

The InChIKey is IEVJTOUTDBWAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FO4/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/h9-14,19-21,30-31H,5-8,15-18,22H2,1-4H3.

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

methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate has a molecular weight of 556.72 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate is sourced from PubChem (CID 76548484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).