3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid

C28H32O5 — CID 58753990

IUPAC3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
SMILESCCc1cc(O[C@H](C)CCOc2ccc(C)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C28H32O5/c1-4-22-19-25(13-11-23(22)12-15-28(29)30)32-21(3)16-17-31-26-14-10-20(2)18-27(26)33-24-8-6-5-7-9-24/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,29,30)/t21-/m1/s1
InChIKeyOACCFOXAPTZJOZ-OAQYLSRUSA-N
MW448.56 g/mol
LogP6.60
Rot. Bonds12

About 3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid

3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid (PubChem CID 58753990) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
PubChem CID58753990
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
SMILESCCc1cc(O[C@H](C)CCOc2ccc(C)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C28H32O5/c1-4-22-19-25(13-11-23(22)12-15-28(29)30)32-21(3)16-17-31-26-14-10-20(2)18-27(26)33-24-8-6-5-7-9-24/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,29,30)/t21-/m1/s1
InChIKeyOACCFOXAPTZJOZ-OAQYLSRUSA-N
XLogP6.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid
CID 143007439
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753906
3-[4-[(3R)-3-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoic acid
CID 58753776
3-[2-ethyl-4-(2-methylpropoxy)phenyl]propanoic acid
CID 82551979
ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid
CID 143007387
ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate
CID 58753848
3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
CID 58753663
3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid?
The IUPAC name of 3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid (CID 58753990) is 3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid is CCc1cc(O[C@H](C)CCOc2ccc(C)cc2Oc2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid?
The InChIKey is OACCFOXAPTZJOZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32O5/c1-4-22-19-25(13-11-23(22)12-15-28(29)30)32-21(3)16-17-31-26-14-10-20(2)18-27(26)33-24-8-6-5-7-9-24/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,29,30)/t21-/m1/s1.
What are the key properties of 3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid?
3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid has a molecular weight of 448.56 g/mol, XLogP of 6.60, 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-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 58753990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).