3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid

C24H31NO4 — CID 123643723

IUPAC3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid
SMILESCCN1CCC(c2ccccc2)(c2c(O)cccc2CCOCCC(=O)O)CC1
InChIInChI=1S/C24H31NO4/c1-2-25-15-13-24(14-16-25,20-8-4-3-5-9-20)23-19(7-6-10-21(23)26)11-17-29-18-12-22(27)28/h3-10,26H,2,11-18H2,1H3,(H,27,28)
InChIKeyWCDUGVDNBRRXFV-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.83
Rot. Bonds9

About 3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid

3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid (PubChem CID 123643723) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid
PubChem CID123643723
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid
SMILESCCN1CCC(c2ccccc2)(c2c(O)cccc2CCOCCC(=O)O)CC1
InChIInChI=1S/C24H31NO4/c1-2-25-15-13-24(14-16-25,20-8-4-3-5-9-20)23-19(7-6-10-21(23)26)11-17-29-18-12-22(27)28/h3-10,26H,2,11-18H2,1H3,(H,27,28)
InChIKeyWCDUGVDNBRRXFV-UHFFFAOYSA-N
XLogP3.83
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid (CID 123643723) is 3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid is CCN1CCC(c2ccccc2)(c2c(O)cccc2CCOCCC(=O)O)CC1.
What is the InChIKey of 3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid?
The InChIKey is WCDUGVDNBRRXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-2-25-15-13-24(14-16-25,20-8-4-3-5-9-20)23-19(7-6-10-21(23)26)11-17-29-18-12-22(27)28/h3-10,26H,2,11-18H2,1H3,(H,27,28).
What are the key properties of 3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid?
3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid has a molecular weight of 397.52 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid is sourced from PubChem (CID 123643723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).