3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid

C29H32O5 — CID 11431103

IUPAC3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C29H32O5/c1-4-22-10-14-27(26(19-22)29(32)24-8-6-5-7-9-24)34-21(3)16-17-33-25-13-11-23(20(2)18-25)12-15-28(30)31/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,30,31)/t21-/m1/s1
InChIKeyONHBOWNRMGRYNP-OAQYLSRUSA-N
MW460.57 g/mol
LogP6.04
Rot. Bonds12

About 3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid

3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid (PubChem CID 11431103) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid
PubChem CID11431103
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C29H32O5/c1-4-22-10-14-27(26(19-22)29(32)24-8-6-5-7-9-24)34-21(3)16-17-33-25-13-11-23(20(2)18-25)12-15-28(30)31/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,30,31)/t21-/m1/s1
InChIKeyONHBOWNRMGRYNP-OAQYLSRUSA-N
XLogP6.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.04
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-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid (CID 11431103) is 3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid is CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of 3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is ONHBOWNRMGRYNP-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32O5/c1-4-22-10-14-27(26(19-22)29(32)24-8-6-5-7-9-24)34-21(3)16-17-33-25-13-11-23(20(2)18-25)12-15-28(30)31/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,30,31)/t21-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 460.57 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11431103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).