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

C28H33NO4 — CID 11155087

IUPAC3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(CC)c2)c(-c2ccccn2)c1
InChIInChI=1S/C28H33NO4/c1-4-21-9-13-27(25(18-21)26-8-6-7-16-29-26)33-20(3)15-17-32-24-12-10-23(11-14-28(30)31)22(5-2)19-24/h6-10,12-13,16,18-20H,4-5,11,14-15,17H2,1-3H3,(H,30,31)/t20-/m1/s1
InChIKeyGYZNATQOXOBZSD-HXUWFJFHSA-N
MW447.58 g/mol
LogP6.13
Rot. Bonds12

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

3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid (PubChem CID 11155087) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid
PubChem CID11155087
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(CC)c2)c(-c2ccccn2)c1
InChIInChI=1S/C28H33NO4/c1-4-21-9-13-27(25(18-21)26-8-6-7-16-29-26)33-20(3)15-17-32-24-12-10-23(11-14-28(30)31)22(5-2)19-24/h6-10,12-13,16,18-20H,4-5,11,14-15,17H2,1-3H3,(H,30,31)/t20-/m1/s1
InChIKeyGYZNATQOXOBZSD-HXUWFJFHSA-N
XLogP6.13
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid (CID 11155087) is 3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid is CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(CC)c2)c(-c2ccccn2)c1.
What is the InChIKey of 3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid?
The InChIKey is GYZNATQOXOBZSD-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33NO4/c1-4-21-9-13-27(25(18-21)26-8-6-7-16-29-26)33-20(3)15-17-32-24-12-10-23(11-14-28(30)31)22(5-2)19-24/h6-10,12-13,16,18-20H,4-5,11,14-15,17H2,1-3H3,(H,30,31)/t20-/m1/s1.
What are the key properties of 3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid?
3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid has a molecular weight of 447.58 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[(3R)-3-(4-ethyl-2-pyridin-2-ylphenoxy)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 11155087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).