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

C27H31NO4 — CID 11178006

IUPAC3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccn2)c1
InChIInChI=1S/C27H31NO4/c1-4-21-8-12-26(24(18-21)25-7-5-6-15-28-25)32-20(3)14-16-31-23-11-9-22(19(2)17-23)10-13-27(29)30/h5-9,11-12,15,17-18,20H,4,10,13-14,16H2,1-3H3,(H,29,30)/t20-/m1/s1
InChIKeyKZAXXZUCCUNGNL-HXUWFJFHSA-N
MW433.55 g/mol
LogP5.87
Rot. Bonds11

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

3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid (PubChem CID 11178006) 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-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid
PubChem CID11178006
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccn2)c1
InChIInChI=1S/C27H31NO4/c1-4-21-8-12-26(24(18-21)25-7-5-6-15-28-25)32-20(3)14-16-31-23-11-9-22(19(2)17-23)10-13-27(29)30/h5-9,11-12,15,17-18,20H,4,10,13-14,16H2,1-3H3,(H,29,30)/t20-/m1/s1
InChIKeyKZAXXZUCCUNGNL-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid (CID 11178006) is 3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid is CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccn2)c1.
What is the InChIKey of 3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is KZAXXZUCCUNGNL-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31NO4/c1-4-21-8-12-26(24(18-21)25-7-5-6-15-28-25)32-20(3)14-16-31-23-11-9-22(19(2)17-23)10-13-27(29)30/h5-9,11-12,15,17-18,20H,4,10,13-14,16H2,1-3H3,(H,29,30)/t20-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-(4-ethyl-2-pyridin-2-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-2-ylphenoxy)butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11178006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).