2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid

C21H27NO4 — CID 67697450

IUPAC2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
SMILESCCOc1c(OCCCc2ccc(CC)cn2)cccc1C(C)C(=O)O
InChIInChI=1S/C21H27NO4/c1-4-16-11-12-17(22-14-16)8-7-13-26-19-10-6-9-18(15(3)21(23)24)20(19)25-5-2/h6,9-12,14-15H,4-5,7-8,13H2,1-3H3,(H,23,24)
InChIKeyYTYRFPLOTMLSTR-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.24
Rot. Bonds10

About 2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid

2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid (PubChem CID 67697450) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
PubChem CID67697450
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
SMILESCCOc1c(OCCCc2ccc(CC)cn2)cccc1C(C)C(=O)O
InChIInChI=1S/C21H27NO4/c1-4-16-11-12-17(22-14-16)8-7-13-26-19-10-6-9-18(15(3)21(23)24)20(19)25-5-2/h6,9-12,14-15H,4-5,7-8,13H2,1-3H3,(H,23,24)
InChIKeyYTYRFPLOTMLSTR-UHFFFAOYSA-N
XLogP4.24
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.24
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

2-amino-3-[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
CID 142964377
1-(5-ethyl-2-pyridinyl)heptan-4-one
CID 79738865
2-(2-ethoxy-3-formylphenyl)propanoic acid
CID 134658416
ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
4-(5-ethyl-2-pyridinyl)butan-1-ol
CID 79737697
2-[2-[(5-fluoro-2-pyridinyl)methoxy]phenyl]propanoic acid
CID 142793839
(2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid
CID 10294775
(3R)-6-(5-ethyl-2-pyridinyl)-2-methyl-3-phenylhexan-3-ol
CID 125488024
6-(5-ethyl-2-pyridinyl)-2-methylhexan-3-amine
CID 79737589
N-ethyl-6-(5-ethyl-2-pyridinyl)-2-methylhexan-3-amine
CID 79738784
2-(2-nitro-3-propoxyphenyl)propanoic acid
CID 104571153
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid?
The IUPAC name of 2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid (CID 67697450) is 2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid is CCOc1c(OCCCc2ccc(CC)cn2)cccc1C(C)C(=O)O.
What is the InChIKey of 2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid?
The InChIKey is YTYRFPLOTMLSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-4-16-11-12-17(22-14-16)8-7-13-26-19-10-6-9-18(15(3)21(23)24)20(19)25-5-2/h6,9-12,14-15H,4-5,7-8,13H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid?
2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid has a molecular weight of 357.45 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 67697450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).