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

C33H39FN2O4 — CID 140911733

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

2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone (PubChem CID 140911733) has the molecular formula C33H39FN2O4 and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone
• PubChem CID: 140911733
• Molecular Formula: C33H39FN2O4
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.29
• IUPAC Name: 2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone
• SMILES: O=C(COc1ccccc1-c1ccc(F)cc1O)N1CCC(CCc2cccc(OCCN3CCCC3)c2)CC1
• InChI: InChI=1S/C33H39FN2O4/c34-27-12-13-29(31(37)23-27)30-8-1-2-9-32(30)40-24-33(38)36-18-14-25(15-19-36)10-11-26-6-5-7-28(22-26)39-21-20-35-16-3-4-17-35/h1-2,5-9,12-13,22-23,25,37H,3-4,10-11,14-21,24H2
• InChIKey: ORGACKLBRRLNPG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone (CID 140911733) is 2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone is O=C(COc1ccccc1-c1ccc(F)cc1O)N1CCC(CCc2cccc(OCCN3CCCC3)c2)CC1.

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

The InChIKey is ORGACKLBRRLNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O4/c34-27-12-13-29(31(37)23-27)30-8-1-2-9-32(30)40-24-33(38)36-18-14-25(15-19-36)10-11-26-6-5-7-28(22-26)39-21-20-35-16-3-4-17-35/h1-2,5-9,12-13,22-23,25,37H,3-4,10-11,14-21,24H2.

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

2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 546.68 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 140911733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).