methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate

C36H43FO4 — CID 143977558

About methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate

methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate (PubChem CID 143977558) has the molecular formula C36H43FO4 and a molecular weight of 558.73 g/mol. Its IUPAC name is methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate
• PubChem CID: 143977558
• Molecular Formula: C36H43FO4
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.31
• IUPAC Name: methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate
• SMILES: CCC(C(=O)OC)C1CCCc2ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C4CCCC4(C)C)c3)cc21
• InChI: InChI=1S/C36H43FO4/c1-6-27(35(38)40-5)28-10-7-9-24-13-14-26(21-30(24)28)41-22-23-12-16-29(32-20-25(39-4)15-17-34(32)37)31(19-23)33-11-8-18-36(33,2)3/h12-17,19-21,27-28,33H,6-11,18,22H2,1-5H3
• InChIKey: TUEYHDAFNBVCCD-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate?

The IUPAC name of methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate (CID 143977558) is methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate.

What is the SMILES notation for methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate?

The canonical SMILES for methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate is CCC(C(=O)OC)C1CCCc2ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C4CCCC4(C)C)c3)cc21.

What is the InChIKey of methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate?

The InChIKey is TUEYHDAFNBVCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FO4/c1-6-27(35(38)40-5)28-10-7-9-24-13-14-26(21-30(24)28)41-22-23-12-16-29(32-20-25(39-4)15-17-34(32)37)31(19-23)33-11-8-18-36(33,2)3/h12-17,19-21,27-28,33H,6-11,18,22H2,1-5H3.

What are the key properties of methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate?

methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate has a molecular weight of 558.73 g/mol, XLogP of 8.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate is sourced from PubChem (CID 143977558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).