3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane

C34H40F2O4 — CID 143789080

About 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane

3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane (PubChem CID 143789080) has the molecular formula C34H40F2O4 and a molecular weight of 550.69 g/mol. Its IUPAC name is 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane.

Molecular Properties

• Compound Name: 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane
• PubChem CID: 143789080
• Molecular Formula: C34H40F2O4
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.29
• IUPAC Name: 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane
• SMILES: CC1CC1.COc1ccc(F)c(-c2ccc(COc3cccc(CCC(=O)O)c3F)cc2C2CCCC2(C)C)c1
• InChI: InChI=1S/C30H32F2O4.C4H8/c1-30(2)15-5-7-25(30)23-16-19(9-12-22(23)24-17-21(35-3)11-13-26(24)31)18-36-27-8-4-6-20(29(27)32)10-14-28(33)34;1-4-2-3-4/h4,6,8-9,11-13,16-17,25H,5,7,10,14-15,18H2,1-3H3,(H,33,34);4H,2-3H2,1H3
• InChIKey: GNSMCZZUGJDTGW-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane?

The IUPAC name of 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane (CID 143789080) is 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane.

What is the SMILES notation for 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane?

The canonical SMILES for 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane is CC1CC1.COc1ccc(F)c(-c2ccc(COc3cccc(CCC(=O)O)c3F)cc2C2CCCC2(C)C)c1.

What is the InChIKey of 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane?

The InChIKey is GNSMCZZUGJDTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2O4.C4H8/c1-30(2)15-5-7-25(30)23-16-19(9-12-22(23)24-17-21(35-3)11-13-26(24)31)18-36-27-8-4-6-20(29(27)32)10-14-28(33)34;1-4-2-3-4/h4,6,8-9,11-13,16-17,25H,5,7,10,14-15,18H2,1-3H3,(H,33,34);4H,2-3H2,1H3.

What are the key properties of 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane?

3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane has a molecular weight of 550.69 g/mol, XLogP of 8.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane is sourced from PubChem (CID 143789080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).