ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride

C22H27Cl2NO5 — CID 67686159

About ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride

ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride (PubChem CID 67686159) has the molecular formula C22H27Cl2NO5 and a molecular weight of 456.37 g/mol. Its IUPAC name is ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
• PubChem CID: 67686159
• Molecular Formula: C22H27Cl2NO5
• Molecular Weight: 456.37 g/mol
• Exact Mass: 455.13
• IUPAC Name: ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
• SMILES: CCOC(=O)COc1ccc2c(c1)C[C@H](NCC(O)c1ccc(O)c(Cl)c1)CC2.Cl
• InChI: InChI=1S/C22H26ClNO5.ClH/c1-2-28-22(27)13-29-18-7-4-14-3-6-17(9-16(14)10-18)24-12-21(26)15-5-8-20(25)19(23)11-15;/h4-5,7-8,10-11,17,21,24-26H,2-3,6,9,12-13H2,1H3;1H/t17-,21?;/m1./s1
• InChIKey: HRNDYKYDODZFIS-MLBZQGEYSA-N
• XLogP: 3.59
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.37
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?

The IUPAC name of ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride (CID 67686159) is ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride.

What is the SMILES notation for ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?

The canonical SMILES for ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride is CCOC(=O)COc1ccc2c(c1)C[C@H](NCC(O)c1ccc(O)c(Cl)c1)CC2.Cl.

What is the InChIKey of ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?

The InChIKey is HRNDYKYDODZFIS-MLBZQGEYSA-N. The full InChI is InChI=1S/C22H26ClNO5.ClH/c1-2-28-22(27)13-29-18-7-4-14-3-6-17(9-16(14)10-18)24-12-21(26)15-5-8-20(25)19(23)11-15;/h4-5,7-8,10-11,17,21,24-26H,2-3,6,9,12-13H2,1H3;1H/t17-,21?;/m1./s1.

What are the key properties of ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?

ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride has a molecular weight of 456.37 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride is sourced from PubChem (CID 67686159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).