2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine

C27H27NO2S — CID 91397520

IUPAC2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine
SMILESCCCC(Oc1cc(OCc2ccsc2)ccc1-c1ccccn1)c1ccccc1C
InChIInChI=1S/C27H27NO2S/c1-3-8-26(23-10-5-4-9-20(23)2)30-27-17-22(29-18-21-14-16-31-19-21)12-13-24(27)25-11-6-7-15-28-25/h4-7,9-17,19,26H,3,8,18H2,1-2H3
InChIKeyIMYJVVMNRWFMKL-UHFFFAOYSA-N
MW429.59 g/mol
LogP7.62
Rot. Bonds9

About 2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine

2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine (PubChem CID 91397520) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine.

Molecular Properties

Compound Name2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine
PubChem CID91397520
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Name2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine
SMILESCCCC(Oc1cc(OCc2ccsc2)ccc1-c1ccccn1)c1ccccc1C
InChIInChI=1S/C27H27NO2S/c1-3-8-26(23-10-5-4-9-20(23)2)30-27-17-22(29-18-21-14-16-31-19-21)12-13-24(27)25-11-6-7-15-28-25/h4-7,9-17,19,26H,3,8,18H2,1-2H3
InChIKeyIMYJVVMNRWFMKL-UHFFFAOYSA-N
XLogP7.62
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine?
The IUPAC name of 2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine (CID 91397520) is 2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine.
What is the SMILES notation for 2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine?
The canonical SMILES for 2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine is CCCC(Oc1cc(OCc2ccsc2)ccc1-c1ccccn1)c1ccccc1C.
What is the InChIKey of 2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine?
The InChIKey is IMYJVVMNRWFMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2S/c1-3-8-26(23-10-5-4-9-20(23)2)30-27-17-22(29-18-21-14-16-31-19-21)12-13-24(27)25-11-6-7-15-28-25/h4-7,9-17,19,26H,3,8,18H2,1-2H3.
What are the key properties of 2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine?
2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine has a molecular weight of 429.59 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-methylphenyl)butoxy]-4-(thiophen-3-ylmethoxy)phenyl]pyridine is sourced from PubChem (CID 91397520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).