2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride

C35H41ClN2O8S — CID 171446882

About 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride

2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride (PubChem CID 171446882) has the molecular formula C35H41ClN2O8S and a molecular weight of 685.24 g/mol. Its IUPAC name is 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride
• PubChem CID: 171446882
• Molecular Formula: C35H41ClN2O8S
• Molecular Weight: 685.24 g/mol
• Exact Mass: 684.23
• IUPAC Name: 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride
• SMILES: C[C@@H]1CN(CCOc2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(O)ccc34)cc2)[C@@H](C)CN1CCOCC(=O)O.Cl
• InChI: InChI=1S/C35H40N2O8S.ClH/c1-24-22-37(25(2)21-36(24)16-18-43-23-34(39)40)17-19-44-29-8-10-30(11-9-29)45-35-32(14-6-27-20-28(38)7-15-33(27)35)26-4-12-31(13-5-26)46(3,41)42;/h4-15,20,24-25,38H,16-19,21-23H2,1-3H3,(H,39,40);1H/t24-,25+;/m1./s1
• InChIKey: IJQAXADRIXQQID-KGQXAQPSSA-N
• XLogP: 5.70
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.24
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride?

The IUPAC name of 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride (CID 171446882) is 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride.

What is the SMILES notation for 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride?

The canonical SMILES for 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride is C[C@@H]1CN(CCOc2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(O)ccc34)cc2)[C@@H](C)CN1CCOCC(=O)O.Cl.

What is the InChIKey of 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride?

The InChIKey is IJQAXADRIXQQID-KGQXAQPSSA-N. The full InChI is InChI=1S/C35H40N2O8S.ClH/c1-24-22-37(25(2)21-36(24)16-18-43-23-34(39)40)17-19-44-29-8-10-30(11-9-29)45-35-32(14-6-27-20-28(38)7-15-33(27)35)26-4-12-31(13-5-26)46(3,41)42;/h4-15,20,24-25,38H,16-19,21-23H2,1-3H3,(H,39,40);1H/t24-,25+;/m1./s1.

What are the key properties of 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride?

2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride has a molecular weight of 685.24 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetic acid;hydrochloride is sourced from PubChem (CID 171446882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).