3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid

C26H26ClNO5 — CID 11178840

IUPAC3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ncc(Cl)cc2C(=O)c2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C26H26ClNO5/c1-17-14-22(10-8-19(17)9-11-24(29)30)32-13-12-18(2)33-26-23(15-21(27)16-28-26)25(31)20-6-4-3-5-7-20/h3-8,10,14-16,18H,9,11-13H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyLAFHAGFHBUVCIQ-GOSISDBHSA-N
MW467.95 g/mol
LogP5.53
Rot. Bonds11

About 3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid

3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid (PubChem CID 11178840) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid
PubChem CID11178840
Molecular FormulaC26H26ClNO5
Molecular Weight467.95 g/mol
Exact Mass467.15
IUPAC Name3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ncc(Cl)cc2C(=O)c2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C26H26ClNO5/c1-17-14-22(10-8-19(17)9-11-24(29)30)32-13-12-18(2)33-26-23(15-21(27)16-28-26)25(31)20-6-4-3-5-7-20/h3-8,10,14-16,18H,9,11-13H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyLAFHAGFHBUVCIQ-GOSISDBHSA-N
XLogP5.53
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid (CID 11178840) is 3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCC[C@@H](C)Oc2ncc(Cl)cc2C(=O)c2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is LAFHAGFHBUVCIQ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-17-14-22(10-8-19(17)9-11-24(29)30)32-13-12-18(2)33-26-23(15-21(27)16-28-26)25(31)20-6-4-3-5-7-20/h3-8,10,14-16,18H,9,11-13H2,1-2H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 467.95 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11178840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).