2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid

C26H27NO6 — CID 58629810

IUPAC2-[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
SMILESCCOCC(C1=CC=CC(=N1)C2=CC=C(C=C2)C(=O)C)OC3=CC(=C(C=C3)OCC(=O)O)C
InChIInChI=1S/C26H27NO6/c1-4-31-15-25(33-21-12-13-24(17(2)14-21)32-16-26(29)30)23-7-5-6-22(27-23)20-10-8-19(9-11-20)18(3)28/h5-14,25H,4,15-16H2,1-3H3,(H,29,30)
InChIKeyMBBXPSJABHZNDQ-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.90
Rot. Bonds11

About 2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid

2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid (PubChem CID 58629810) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
PubChem CID58629810
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name2-[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
SMILESCCOCC(C1=CC=CC(=N1)C2=CC=C(C=C2)C(=O)C)OC3=CC(=C(C=C3)OCC(=O)O)C
InChIInChI=1S/C26H27NO6/c1-4-31-15-25(33-21-12-13-24(17(2)14-21)32-16-26(29)30)23-7-5-6-22(27-23)20-10-8-19(9-11-20)18(3)28/h5-14,25H,4,15-16H2,1-3H3,(H,29,30)
InChIKeyMBBXPSJABHZNDQ-UHFFFAOYSA-N
XLogP3.90
TPSA95.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity620

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid (CID 58629810) is 2-[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid is CCOCC(C1=CC=CC(=N1)C2=CC=C(C=C2)C(=O)C)OC3=CC(=C(C=C3)OCC(=O)O)C.
What is the InChIKey of 2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid?
The InChIKey is MBBXPSJABHZNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-4-31-15-25(33-21-12-13-24(17(2)14-21)32-16-26(29)30)23-7-5-6-22(27-23)20-10-8-19(9-11-20)18(3)28/h5-14,25H,4,15-16H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid?
2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid has a molecular weight of 449.50 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[6-(4-Acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58629810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).