2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

C34H37FO4 — CID 143977576

About 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (PubChem CID 143977576) has the molecular formula C34H37FO4 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
• PubChem CID: 143977576
• Molecular Formula: C34H37FO4
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.27
• IUPAC Name: 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
• SMILES: CCC(C(=O)O)C1CCc2ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C4=CCCC4(C)C)c3)cc21
• InChI: InChI=1S/C34H37FO4/c1-5-25(33(36)37)26-14-10-22-9-11-24(19-28(22)26)39-20-21-8-13-27(30-18-23(38-4)12-15-32(30)35)29(17-21)31-7-6-16-34(31,2)3/h7-9,11-13,15,17-19,25-26H,5-6,10,14,16,20H2,1-4H3,(H,36,37)
• InChIKey: NHCUAQGZCVZNPK-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?

The IUPAC name of 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (CID 143977576) is 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.

What is the SMILES notation for 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?

The canonical SMILES for 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is CCC(C(=O)O)C1CCc2ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C4=CCCC4(C)C)c3)cc21.

What is the InChIKey of 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?

The InChIKey is NHCUAQGZCVZNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FO4/c1-5-25(33(36)37)26-14-10-22-9-11-24(19-28(22)26)39-20-21-8-13-27(30-18-23(38-4)12-15-32(30)35)29(17-21)31-7-6-16-34(31,2)3/h7-9,11-13,15,17-19,25-26H,5-6,10,14,16,20H2,1-4H3,(H,36,37).

What are the key properties of 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?

2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid has a molecular weight of 528.66 g/mol, XLogP of 8.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is sourced from PubChem (CID 143977576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).