5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride

C26H27Cl2NO4 — CID 24950054

About 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride

5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride (PubChem CID 24950054) has the molecular formula C26H27Cl2NO4 and a molecular weight of 488.41 g/mol. Its IUPAC name is 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride
• PubChem CID: 24950054
• Molecular Formula: C26H27Cl2NO4
• Molecular Weight: 488.41 g/mol
• Exact Mass: 487.13
• IUPAC Name: 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride
• SMILES: Cc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1C(=O)O.Cl
• InChI: InChI=1S/C26H26ClNO4.ClH/c1-16-5-9-23(14-24(16)26(30)31)32-22-10-7-17-6-8-21(12-19(17)13-22)28-15-25(29)18-3-2-4-20(27)11-18;/h2-5,7,9-11,13-14,21,25,28-29H,6,8,12,15H2,1H3,(H,30,31);1H/t21-,25-;/m0./s1
• InChIKey: YWTAYCCOPQATOT-OWEKSZQWSA-N
• XLogP: 5.74
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.41
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride?

The IUPAC name of 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride (CID 24950054) is 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride.

What is the SMILES notation for 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride?

The canonical SMILES for 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride is Cc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1C(=O)O.Cl.

What is the InChIKey of 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride?

The InChIKey is YWTAYCCOPQATOT-OWEKSZQWSA-N. The full InChI is InChI=1S/C26H26ClNO4.ClH/c1-16-5-9-23(14-24(16)26(30)31)32-22-10-7-17-6-8-21(12-19(17)13-22)28-15-25(29)18-3-2-4-20(27)11-18;/h2-5,7,9-11,13-14,21,25,28-29H,6,8,12,15H2,1H3,(H,30,31);1H/t21-,25-;/m0./s1.

What are the key properties of 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride?

5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride has a molecular weight of 488.41 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 24950054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).