(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid

C26H26O6 — CID 10226233

IUPAC(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H26O6/c1-30-24(26(28)29)18-19-8-12-22(13-9-19)31-16-5-17-32-23-14-10-21(11-15-23)25(27)20-6-3-2-4-7-20/h2-4,6-15,24H,5,16-18H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyONPSUOOPYWPISK-DEOSSOPVSA-N
MW434.49 g/mol
LogP4.41
Rot. Bonds12

About (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid

(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 10226233) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid
PubChem CID10226233
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H26O6/c1-30-24(26(28)29)18-19-8-12-22(13-9-19)31-16-5-17-32-23-14-10-21(11-15-23)25(27)20-6-3-2-4-7-20/h2-4,6-15,24H,5,16-18H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyONPSUOOPYWPISK-DEOSSOPVSA-N
XLogP4.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Fenofibrate
CID 3339
Fenofibric Acid
CID 64929
Sofalcone
CID 5282219
Efloxate
CID 8395
2-Hydroxy-1-(4-(hydroxyethoxy)phenyl)-2-methyl-1-propanone
CID 86266
SC 41930
CID 114999
Naveglitazar
CID 9888484
LT175
CID 11483970
4,4'-Dimethoxybenzoin
CID 95415
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
Lifibrol
CID 57112
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
CID 11149906

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid (CID 10226233) is (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is ONPSUOOPYWPISK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26O6/c1-30-24(26(28)29)18-19-8-12-22(13-9-19)31-16-5-17-32-23-14-10-21(11-15-23)25(27)20-6-3-2-4-7-20/h2-4,6-15,24H,5,16-18H2,1H3,(H,28,29)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 434.49 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 10226233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).