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

C29H33Cl2NO5 — CID 67686378

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

ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride (PubChem CID 67686378) has the molecular formula C29H33Cl2NO5 and a molecular weight of 546.49 g/mol. Its IUPAC name is ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
• PubChem CID: 67686378
• Molecular Formula: C29H33Cl2NO5
• Molecular Weight: 546.49 g/mol
• Exact Mass: 545.17
• IUPAC Name: ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
• SMILES: CCOC(=O)COc1ccc2c(c1)CC(NC[C@@H](O)c1ccc(OCc3ccccc3)c(Cl)c1)CC2.Cl
• InChI: InChI=1S/C29H32ClNO5.ClH/c1-2-34-29(33)19-35-25-12-9-21-8-11-24(14-23(21)15-25)31-17-27(32)22-10-13-28(26(30)16-22)36-18-20-6-4-3-5-7-20;/h3-7,9-10,12-13,15-16,24,27,31-32H,2,8,11,14,17-19H2,1H3;1H/t24?,27-;/m1./s1
• InChIKey: VGEIKDFDINVSIL-ULBXPRNASA-N
• XLogP: 5.46
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride (CID 67686378) is ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride.

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

The canonical SMILES for ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride is CCOC(=O)COc1ccc2c(c1)CC(NC[C@@H](O)c1ccc(OCc3ccccc3)c(Cl)c1)CC2.Cl.

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

The InChIKey is VGEIKDFDINVSIL-ULBXPRNASA-N. The full InChI is InChI=1S/C29H32ClNO5.ClH/c1-2-34-29(33)19-35-25-12-9-21-8-11-24(14-23(21)15-25)31-17-27(32)22-10-13-28(26(30)16-22)36-18-20-6-4-3-5-7-20;/h3-7,9-10,12-13,15-16,24,27,31-32H,2,8,11,14,17-19H2,1H3;1H/t24?,27-;/m1./s1.

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

ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride has a molecular weight of 546.49 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[7-[[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride is sourced from PubChem (CID 67686378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).