3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid

C29H33NO3 — CID 23159958

IUPAC3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCCC3CCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H33NO3/c31-29(32)19-15-24-13-17-28(18-14-24)33-22-26-10-8-25(9-11-26)21-30-20-4-7-27(30)16-12-23-5-2-1-3-6-23/h1-3,5-6,8-11,13-14,17-18,27H,4,7,12,15-16,19-22H2,(H,31,32)
InChIKeyALBHQBUMIOKALY-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.88
Rot. Bonds11

About 3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid

3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23159958) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID23159958
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCCC3CCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H33NO3/c31-29(32)19-15-24-13-17-28(18-14-24)33-22-26-10-8-25(9-11-26)21-30-20-4-7-27(30)16-12-23-5-2-1-3-6-23/h1-3,5-6,8-11,13-14,17-18,27H,4,7,12,15-16,19-22H2,(H,31,32)
InChIKeyALBHQBUMIOKALY-UHFFFAOYSA-N
XLogP5.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 70828954
[1-[(4-phenylmethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 23961585
[(2R)-1-[[4-[[3-(2-phenylethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 155535418
3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 84758629
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 8839794
3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid
CID 82183363
3-[1-(3-phenylpropyl)pyrrolidin-2-yl]propanoic acid
CID 82183365
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 42641719
3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 134130823
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid (CID 23159958) is 3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CN3CCCC3CCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is ALBHQBUMIOKALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c31-29(32)19-15-24-13-17-28(18-14-24)33-22-26-10-8-25(9-11-26)21-30-20-4-7-27(30)16-12-23-5-2-1-3-6-23/h1-3,5-6,8-11,13-14,17-18,27H,4,7,12,15-16,19-22H2,(H,31,32).
What are the key properties of 3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 443.59 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23159958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).