3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid

C31H43NO4 — CID 162661357

IUPAC3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CCC(Oc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C31H43NO4/c1-31(2,3)16-6-8-23-12-13-26(35-4)20-29(23)32-17-14-25(15-18-32)36-27-9-5-7-24(19-27)28(21-30(33)34)22-10-11-22/h5,7,9,12-13,19-20,22,25,28H,6,8,10-11,14-18,21H2,1-4H3,(H,33,34)
InChIKeyYIYQUDZMHCFDOK-UHFFFAOYSA-N
MW493.69 g/mol
LogP7.08
Rot. Bonds11

About 3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid

3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid (PubChem CID 162661357) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid
PubChem CID162661357
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Name3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CCC(Oc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C31H43NO4/c1-31(2,3)16-6-8-23-12-13-26(35-4)20-29(23)32-17-14-25(15-18-32)36-27-9-5-7-24(19-27)28(21-30(33)34)22-10-11-22/h5,7,9,12-13,19-20,22,25,28H,6,8,10-11,14-18,21H2,1-4H3,(H,33,34)
InChIKeyYIYQUDZMHCFDOK-UHFFFAOYSA-N
XLogP7.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 57.08
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-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid (CID 162661357) is 3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid is COc1ccc(CCCC(C)(C)C)c(N2CCC(Oc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid?
The InChIKey is YIYQUDZMHCFDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO4/c1-31(2,3)16-6-8-23-12-13-26(35-4)20-29(23)32-17-14-25(15-18-32)36-27-9-5-7-24(19-27)28(21-30(33)34)22-10-11-22/h5,7,9,12-13,19-20,22,25,28H,6,8,10-11,14-18,21H2,1-4H3,(H,33,34).
What are the key properties of 3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid?
3-cyclopropyl-3-[3-[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid has a molecular weight of 493.69 g/mol, XLogP of 7.08, 11 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-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 162661357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).