2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane

C29H35NO6 — CID 160899507

IUPAC2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane
SMILESCCCC.COc1cc(-c2cccc(C(C)Oc3ccc(OCC(=O)O)c(C)c3)n2)ccc1C(C)=O
InChIInChI=1S/C25H25NO6.C4H10/c1-15-12-19(9-11-23(15)31-14-25(28)29)32-17(3)21-6-5-7-22(26-21)18-8-10-20(16(2)27)24(13-18)30-4;1-3-4-2/h5-13,17H,14H2,1-4H3,(H,28,29);3-4H2,1-2H3
InChIKeySPHUTQYMSJWHFI-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.68
Rot. Bonds10

About 2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane

2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane (PubChem CID 160899507) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane.

Molecular Properties

Compound Name2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane
PubChem CID160899507
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane
SMILESCCCC.COc1cc(-c2cccc(C(C)Oc3ccc(OCC(=O)O)c(C)c3)n2)ccc1C(C)=O
InChIInChI=1S/C25H25NO6.C4H10/c1-15-12-19(9-11-23(15)31-14-25(28)29)32-17(3)21-6-5-7-22(26-21)18-8-10-20(16(2)27)24(13-18)30-4;1-3-4-2/h5-13,17H,14H2,1-4H3,(H,28,29);3-4H2,1-2H3
InChIKeySPHUTQYMSJWHFI-UHFFFAOYSA-N
XLogP6.68
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane?
The IUPAC name of 2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane (CID 160899507) is 2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane.
What is the SMILES notation for 2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane?
The canonical SMILES for 2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane is CCCC.COc1cc(-c2cccc(C(C)Oc3ccc(OCC(=O)O)c(C)c3)n2)ccc1C(C)=O.
What is the InChIKey of 2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane?
The InChIKey is SPHUTQYMSJWHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6.C4H10/c1-15-12-19(9-11-23(15)31-14-25(28)29)32-17(3)21-6-5-7-22(26-21)18-8-10-20(16(2)27)24(13-18)30-4;1-3-4-2/h5-13,17H,14H2,1-4H3,(H,28,29);3-4H2,1-2H3.
What are the key properties of 2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane?
2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane has a molecular weight of 493.60 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane is sourced from PubChem (CID 160899507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).