2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid

C26H26N2O5 — CID 10095097

IUPAC2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
SMILESCCOC[C@H](Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C#N)cc2C)n1
InChIInChI=1S/C26H26N2O5/c1-4-31-15-25(33-20-9-11-24(18(3)13-20)32-16-26(29)30)23-7-5-6-22(28-23)21-10-8-19(14-27)12-17(21)2/h5-13,25H,4,15-16H2,1-3H3,(H,29,30)/t25-/m0/s1
InChIKeyDDOCBBRVQCMJKL-VWLOTQADSA-N
MW446.50 g/mol
LogP4.86
Rot. Bonds10

About 2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid

2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid (PubChem CID 10095097) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
PubChem CID10095097
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
SMILESCCOC[C@H](Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C#N)cc2C)n1
InChIInChI=1S/C26H26N2O5/c1-4-31-15-25(33-20-9-11-24(18(3)13-20)32-16-26(29)30)23-7-5-6-22(28-23)21-10-8-19(14-27)12-17(21)2/h5-13,25H,4,15-16H2,1-3H3,(H,29,30)/t25-/m0/s1
InChIKeyDDOCBBRVQCMJKL-VWLOTQADSA-N
XLogP4.86
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid (CID 10095097) is 2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid is CCOC[C@H](Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C#N)cc2C)n1.
What is the InChIKey of 2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid?
The InChIKey is DDOCBBRVQCMJKL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-4-31-15-25(33-20-9-11-24(18(3)13-20)32-16-26(29)30)23-7-5-6-22(28-23)21-10-8-19(14-27)12-17(21)2/h5-13,25H,4,15-16H2,1-3H3,(H,29,30)/t25-/m0/s1.
What are the key properties of 2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid?
2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid has a molecular weight of 446.50 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-1-[6-(4-cyano-2-methylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10095097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).