2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid

C26H26O5 — CID 71450447

IUPAC2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H26O5/c1-26(2,25(28)29)31-23-14-10-19(11-15-23)7-6-18-30-22-16-12-21(13-17-22)24(27)20-8-4-3-5-9-20/h3-5,8-17H,6-7,18H2,1-2H3,(H,28,29)
InChIKeyXXMCSZSORHXNST-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.17
Rot. Bonds10

About 2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 71450447) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid
PubChem CID71450447
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H26O5/c1-26(2,25(28)29)31-23-14-10-19(11-15-23)7-6-18-30-22-16-12-21(13-17-22)24(27)20-8-4-3-5-9-20/h3-5,8-17H,6-7,18H2,1-2H3,(H,28,29)
InChIKeyXXMCSZSORHXNST-UHFFFAOYSA-N
XLogP5.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid (CID 71450447) is 2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is XXMCSZSORHXNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-26(2,25(28)29)31-23-14-10-19(11-15-23)7-6-18-30-22-16-12-21(13-17-22)24(27)20-8-4-3-5-9-20/h3-5,8-17H,6-7,18H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 418.49 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-benzoylphenoxy)propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71450447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).