2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone

C34H41FN2O5 — CID 159273400

About 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone

2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone (PubChem CID 159273400) has the molecular formula C34H41FN2O5 and a molecular weight of 576.71 g/mol. Its IUPAC name is 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone
• PubChem CID: 159273400
• Molecular Formula: C34H41FN2O5
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.30
• IUPAC Name: 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone
• SMILES: Cc1ccc(OCC(=O)N2CCC(CCc3cccc(OCCN4CCOCC4)c3)CC2)c(-c2ccc(F)cc2O)c1
• InChI: InChI=1S/C34H41FN2O5/c1-25-5-10-33(31(21-25)30-9-8-28(35)23-32(30)38)42-24-34(39)37-13-11-26(12-14-37)6-7-27-3-2-4-29(22-27)41-20-17-36-15-18-40-19-16-36/h2-5,8-10,21-23,26,38H,6-7,11-20,24H2,1H3
• InChIKey: KXZLWTJDJPFXOV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone (CID 159273400) is 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCC(CCc3cccc(OCCN4CCOCC4)c3)CC2)c(-c2ccc(F)cc2O)c1.

What is the InChIKey of 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone?

The InChIKey is KXZLWTJDJPFXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O5/c1-25-5-10-33(31(21-25)30-9-8-28(35)23-32(30)38)42-24-34(39)37-13-11-26(12-14-37)6-7-27-3-2-4-29(22-27)41-20-17-36-15-18-40-19-16-36/h2-5,8-10,21-23,26,38H,6-7,11-20,24H2,1H3.

What are the key properties of 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone?

2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 576.71 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 159273400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).