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

C26H33NO4 — CID 146314264

IUPAC3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C26H33NO4/c1-18-6-9-22(30-2)15-25(18)27-12-10-19(11-13-27)17-31-23-5-3-4-21(14-23)24(16-26(28)29)20-7-8-20/h3-6,9,14-15,19-20,24H,7-8,10-13,16-17H2,1-2H3,(H,28,29)
InChIKeyNOIYSWXXULNNBX-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.27
Rot. Bonds9

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

3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314264) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID146314264
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C26H33NO4/c1-18-6-9-22(30-2)15-25(18)27-12-10-19(11-13-27)17-31-23-5-3-4-21(14-23)24(16-26(28)29)20-7-8-20/h3-6,9,14-15,19-20,24H,7-8,10-13,16-17H2,1-2H3,(H,28,29)
InChIKeyNOIYSWXXULNNBX-UHFFFAOYSA-N
XLogP5.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314264) is 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is NOIYSWXXULNNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-18-6-9-22(30-2)15-25(18)27-12-10-19(11-13-27)17-31-23-5-3-4-21(14-23)24(16-26(28)29)20-7-8-20/h3-6,9,14-15,19-20,24H,7-8,10-13,16-17H2,1-2H3,(H,28,29).
What are the key properties of 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 423.55 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-(5-methoxy-2-methylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).