cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

C33H40FNO4 — CID 143789115

About cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 143789115) has the molecular formula C33H40FNO4 and a molecular weight of 533.68 g/mol. Its IUPAC name is cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 143789115
• Molecular Formula: C33H40FNO4
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.29
• IUPAC Name: cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
• SMILES: C1CC1.COc1ccc(F)c(-c2ccc(COc3cccc(CCC(=O)O)c3)cc2CN2CCCCC2C)c1
• InChI: InChI=1S/C30H34FNO4.C3H6/c1-21-6-3-4-15-32(21)19-24-16-23(9-12-27(24)28-18-25(35-2)11-13-29(28)31)20-36-26-8-5-7-22(17-26)10-14-30(33)34;1-2-3-1/h5,7-9,11-13,16-18,21H,3-4,6,10,14-15,19-20H2,1-2H3,(H,33,34);1-3H2
• InChIKey: XAVFTFPANKUFIH-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (CID 143789115) is cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is C1CC1.COc1ccc(F)c(-c2ccc(COc3cccc(CCC(=O)O)c3)cc2CN2CCCCC2C)c1.

What is the InChIKey of cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is XAVFTFPANKUFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO4.C3H6/c1-21-6-3-4-15-32(21)19-24-16-23(9-12-27(24)28-18-25(35-2)11-13-29(28)31)20-36-26-8-5-7-22(17-26)10-14-30(33)34;1-2-3-1/h5,7-9,11-13,16-18,21H,3-4,6,10,14-15,19-20H2,1-2H3,(H,33,34);1-3H2.

What are the key properties of cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?

cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 533.68 g/mol, XLogP of 7.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 143789115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).