4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid

C24H31NO4 — CID 3030923

IUPAC4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid
SMILESO=C(O)CCC(OCCOc1ccccc1CCc1ccccc1)N1CCCC1
InChIInChI=1S/C24H31NO4/c26-24(27)15-14-23(25-16-6-7-17-25)29-19-18-28-22-11-5-4-10-21(22)13-12-20-8-2-1-3-9-20/h1-5,8-11,23H,6-7,12-19H2,(H,26,27)
InChIKeyBFWXVODMFMOGGN-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.15
Rot. Bonds12

About 4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid

4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid (PubChem CID 3030923) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid
PubChem CID3030923
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid
SMILESO=C(O)CCC(OCCOc1ccccc1CCc1ccccc1)N1CCCC1
InChIInChI=1S/C24H31NO4/c26-24(27)15-14-23(25-16-6-7-17-25)29-19-18-28-22-11-5-4-10-21(22)13-12-20-8-2-1-3-9-20/h1-5,8-11,23H,6-7,12-19H2,(H,26,27)
InChIKeyBFWXVODMFMOGGN-UHFFFAOYSA-N
XLogP4.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid
CID 3070728
3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid
CID 23314070
1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxamide
CID 3055325
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
2-[2-(2-propan-2-yloxyethoxy)phenyl]acetic acid
CID 80741080
(3R,5R)-1-methyl-5-[2-[2-(2-phenylethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 10594780
4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid
CID 20987384
1-(1-phenoxy-3-phenylpropyl)piperidine
CID 57051930
1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
CID 12852626
3-[2-[(3S)-3-hydroxy-5-[3-[(1R)-1-hydroxy-2-phenylethyl]phenyl]pentoxy]phenyl]propanoic acid
CID 146336360
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
CID 159948148

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid (CID 3030923) is 4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid is O=C(O)CCC(OCCOc1ccccc1CCc1ccccc1)N1CCCC1.
What is the InChIKey of 4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid?
The InChIKey is BFWXVODMFMOGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c26-24(27)15-14-23(25-16-6-7-17-25)29-19-18-28-22-11-5-4-10-21(22)13-12-20-8-2-1-3-9-20/h1-5,8-11,23H,6-7,12-19H2,(H,26,27).
What are the key properties of 4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid?
4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid has a molecular weight of 397.52 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 3030923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).