ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate

C21H25Cl2NO5 — CID 57453229

About ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate

ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate (PubChem CID 57453229) has the molecular formula C21H25Cl2NO5 and a molecular weight of 442.34 g/mol. Its IUPAC name is ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
• PubChem CID: 57453229
• Molecular Formula: C21H25Cl2NO5
• Molecular Weight: 442.34 g/mol
• Exact Mass: 441.11
• IUPAC Name: ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cc(Cl)c(CCN[C@@H](C)[C@@H](O)c2ccc(O)cc2)cc1Cl
• InChI: InChI=1S/C21H25Cl2NO5/c1-3-28-20(26)12-29-19-11-17(22)15(10-18(19)23)8-9-24-13(2)21(27)14-4-6-16(25)7-5-14/h4-7,10-11,13,21,24-25,27H,3,8-9,12H2,1-2H3/t13-,21+/m0/s1
• InChIKey: RNPZCNOUMZSFPK-YEJXKQKISA-N
• XLogP: 3.90
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.34
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate (CID 57453229) is ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate is CCOC(=O)COc1cc(Cl)c(CCN[C@@H](C)[C@@H](O)c2ccc(O)cc2)cc1Cl.

What is the InChIKey of ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?

The InChIKey is RNPZCNOUMZSFPK-YEJXKQKISA-N. The full InChI is InChI=1S/C21H25Cl2NO5/c1-3-28-20(26)12-29-19-11-17(22)15(10-18(19)23)8-9-24-13(2)21(27)14-4-6-16(25)7-5-14/h4-7,10-11,13,21,24-25,27H,3,8-9,12H2,1-2H3/t13-,21+/m0/s1.

What are the key properties of ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?

ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate has a molecular weight of 442.34 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate is sourced from PubChem (CID 57453229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).