3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid

C27H31NO4 — CID 11235859

IUPAC3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccncc2)c1
InChIInChI=1S/C27H31NO4/c1-4-21-5-9-26(25(18-21)23-11-14-28-15-12-23)32-20(3)13-16-31-24-8-6-22(19(2)17-24)7-10-27(29)30/h5-6,8-9,11-12,14-15,17-18,20H,4,7,10,13,16H2,1-3H3,(H,29,30)/t20-/m1/s1
InChIKeyOAZGGHCYFQETEG-HXUWFJFHSA-N
MW433.55 g/mol
LogP5.87
Rot. Bonds11

About 3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid

3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid (PubChem CID 11235859) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid
PubChem CID11235859
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccncc2)c1
InChIInChI=1S/C27H31NO4/c1-4-21-5-9-26(25(18-21)23-11-14-28-15-12-23)32-20(3)13-16-31-24-8-6-22(19(2)17-24)7-10-27(29)30/h5-6,8-9,11-12,14-15,17-18,20H,4,7,10,13,16H2,1-3H3,(H,29,30)/t20-/m1/s1
InChIKeyOAZGGHCYFQETEG-HXUWFJFHSA-N
XLogP5.87
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pranoprofen
CID 4888
2-[(1S)-5-(3-{4-[5-(trifluoromethyl)pyridin-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110444
2-[(1S)-5-{3-[4-(pyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110439
2-[(1S)-5-{3-[4-(4-methoxypyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110440
2-[(1S)-5-{3-[4-(6-methylpyridin-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110443
TR antagonist 1
CID 135528521
4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-pyridin-4-yl-phenoxy)-hexyl]-phenoxy}-butyric acid
CID 25174150
4-{2-(2-Carboxy-ethyl)-3-[6-(3'-fluoro-5-pyridin-4-yl-biphenyl-3-yloxy)-hexyl]-phenoxy}-butyric acid
CID 25191879
sodium (2S,3R)-3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956406
sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956795
4-(2-Cyano-5-(3-pyridylmethoxy)phenoxy)-4-(2-methylphenyl)butanoic acid
CID 22010149
Methyl 2-(4-((8-(3-methoxyphenyl)quinolin-6-yl)methoxy)phenyl)acetate
CID 49866268

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid (CID 11235859) is 3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid is CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccncc2)c1.
What is the InChIKey of 3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is OAZGGHCYFQETEG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31NO4/c1-4-21-5-9-26(25(18-21)23-11-14-28-15-12-23)32-20(3)13-16-31-24-8-6-22(19(2)17-24)7-10-27(29)30/h5-6,8-9,11-12,14-15,17-18,20H,4,7,10,13,16H2,1-3H3,(H,29,30)/t20-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 433.55 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-(4-ethyl-2-pyridin-4-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11235859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).