2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid

C25H25NO5 — CID 59645402

IUPAC2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid
SMILESCCOC(=O)CCc1ccc(Oc2ccc(C(Cc3cccnc3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H25NO5/c1-2-30-24(27)14-7-18-5-10-21(11-6-18)31-22-12-8-20(9-13-22)23(25(28)29)16-19-4-3-15-26-17-19/h3-6,8-13,15,17,23H,2,7,14,16H2,1H3,(H,28,29)
InChIKeyKQYLGLXNIYZBID-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.78
Rot. Bonds10

About 2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid

2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid (PubChem CID 59645402) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid
PubChem CID59645402
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid
SMILESCCOC(=O)CCc1ccc(Oc2ccc(C(Cc3cccnc3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H25NO5/c1-2-30-24(27)14-7-18-5-10-21(11-6-18)31-22-12-8-20(9-13-22)23(25(28)29)16-19-4-3-15-26-17-19/h3-6,8-13,15,17,23H,2,7,14,16H2,1H3,(H,28,29)
InChIKeyKQYLGLXNIYZBID-UHFFFAOYSA-N
XLogP4.78
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
3-[4-(4-methoxyphenoxy)phenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20986100
2-phenyl-3-pyridin-3-ylpropanamide
CID 171502842
ethyl 3-[3-[4-(propylsulfonylamino)-1-pyridin-3-ylbutan-2-yl]phenyl]propanoate
CID 67671033
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate
CID 78848148
3-phenyl-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 175333059
ethyl 3-[4-[(2R)-2-(cyclodecapentaenyl)-2-hydroxyethoxy]phenyl]propanoate
CID 144781228
ethyl 5-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pentanoate
CID 161119875

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid (CID 59645402) is 2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid is CCOC(=O)CCc1ccc(Oc2ccc(C(Cc3cccnc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid?
The InChIKey is KQYLGLXNIYZBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-2-30-24(27)14-7-18-5-10-21(11-6-18)31-22-12-8-20(9-13-22)23(25(28)29)16-19-4-3-15-26-17-19/h3-6,8-13,15,17,23H,2,7,14,16H2,1H3,(H,28,29).
What are the key properties of 2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid?
2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid has a molecular weight of 419.48 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-ethoxy-3-oxopropyl)phenoxy]phenyl]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 59645402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).