2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid

C23H29NO2 — CID 166770247

IUPAC2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
SMILESCC(Cc1ccc(-c2ccc(CCN3CCCC3C)cc2)cc1)C(=O)O
InChIInChI=1S/C23H29NO2/c1-17(23(25)26)16-20-7-11-22(12-8-20)21-9-5-19(6-10-21)13-15-24-14-3-4-18(24)2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,25,26)
InChIKeyBOCVTOPQVVIZRY-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.64
Rot. Bonds7

About 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid

2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid (PubChem CID 166770247) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
PubChem CID166770247
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
SMILESCC(Cc1ccc(-c2ccc(CCN3CCCC3C)cc2)cc1)C(=O)O
InChIInChI=1S/C23H29NO2/c1-17(23(25)26)16-20-7-11-22(12-8-20)21-9-5-19(6-10-21)13-15-24-14-3-4-18(24)2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,25,26)
InChIKeyBOCVTOPQVVIZRY-UHFFFAOYSA-N
XLogP4.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid (CID 166770247) is 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid is CC(Cc1ccc(-c2ccc(CCN3CCCC3C)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid?
The InChIKey is BOCVTOPQVVIZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-17(23(25)26)16-20-7-11-22(12-8-20)21-9-5-19(6-10-21)13-15-24-14-3-4-18(24)2/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,25,26).
What are the key properties of 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid?
2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid has a molecular weight of 351.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 166770247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).