3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C33H45NO5 — CID 158014985

About 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 158014985) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 158014985
• Molecular Formula: C33H45NO5
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.33
• IUPAC Name: 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(C(=O)CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C33H45NO5/c1-33(2,3)16-6-9-31(35)28-13-12-26(38-4)20-30(28)34-17-14-23(15-18-34)22-39-27-8-5-7-25(19-27)29(21-32(36)37)24-10-11-24/h5,7-8,12-13,19-20,23-24,29H,6,9-11,14-18,21-22H2,1-4H3,(H,36,37)
• InChIKey: FFIOMCSEEPMXNX-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 158014985) is 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C(=O)CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is FFIOMCSEEPMXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO5/c1-33(2,3)16-6-9-31(35)28-13-12-26(38-4)20-30(28)34-17-14-23(15-18-34)22-39-27-8-5-7-25(19-27)29(21-32(36)37)24-10-11-24/h5,7-8,12-13,19-20,23-24,29H,6,9-11,14-18,21-22H2,1-4H3,(H,36,37).

What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 535.73 g/mol, XLogP of 7.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 158014985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).