3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid

C25H24ClNO4 — CID 24950238

About 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid

3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (PubChem CID 24950238) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
• PubChem CID: 24950238
• Molecular Formula: C25H24ClNO4
• Molecular Weight: 437.92 g/mol
• Exact Mass: 437.14
• IUPAC Name: 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
• SMILES: O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)c1
• InChI: InChI=1S/C25H24ClNO4/c26-20-8-4-17(5-9-20)24(28)15-27-21-10-6-16-7-11-23(14-19(16)12-21)31-22-3-1-2-18(13-22)25(29)30/h1-5,7-9,11,13-14,21,24,27-28H,6,10,12,15H2,(H,29,30)/t21-,24-/m0/s1
• InChIKey: SGNIWEMHCOMKKT-URXFXBBRSA-N
• XLogP: 5.01
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.92
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?

The IUPAC name of 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (CID 24950238) is 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid.

What is the SMILES notation for 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?

The canonical SMILES for 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid is O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)c1.

What is the InChIKey of 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?

The InChIKey is SGNIWEMHCOMKKT-URXFXBBRSA-N. The full InChI is InChI=1S/C25H24ClNO4/c26-20-8-4-17(5-9-20)24(28)15-27-21-10-6-16-7-11-23(14-19(16)12-21)31-22-3-1-2-18(13-22)25(29)30/h1-5,7-9,11,13-14,21,24,27-28H,6,10,12,15H2,(H,29,30)/t21-,24-/m0/s1.

What are the key properties of 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?

3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid has a molecular weight of 437.92 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid is sourced from PubChem (CID 24950238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).