2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid

C32H36N2O8S — CID 174218050

About 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid

2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid (PubChem CID 174218050) has the molecular formula C32H36N2O8S and a molecular weight of 608.71 g/mol. Its IUPAC name is 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid
• PubChem CID: 174218050
• Molecular Formula: C32H36N2O8S
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.22
• IUPAC Name: 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid
• SMILES: CCN(CCOCCNC(=O)O)CCOc1ccc(Oc2c(-c3c(O)cccc3S(C)(=O)=O)ccc3ccccc23)cc1
• InChI: InChI=1S/C32H36N2O8S/c1-3-34(18-21-40-20-17-33-32(36)37)19-22-41-24-12-14-25(15-13-24)42-31-26-8-5-4-7-23(26)11-16-27(31)30-28(35)9-6-10-29(30)43(2,38)39/h4-16,33,35H,3,17-22H2,1-2H3,(H,36,37)
• InChIKey: MXDMIWFEGJGMRM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid?

The IUPAC name of 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid (CID 174218050) is 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid?

The canonical SMILES for 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid is CCN(CCOCCNC(=O)O)CCOc1ccc(Oc2c(-c3c(O)cccc3S(C)(=O)=O)ccc3ccccc23)cc1.

What is the InChIKey of 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid?

The InChIKey is MXDMIWFEGJGMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O8S/c1-3-34(18-21-40-20-17-33-32(36)37)19-22-41-24-12-14-25(15-13-24)42-31-26-8-5-4-7-23(26)11-16-27(31)30-28(35)9-6-10-29(30)43(2,38)39/h4-16,33,35H,3,17-22H2,1-2H3,(H,36,37).

What are the key properties of 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid?

2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid has a molecular weight of 608.71 g/mol, XLogP of 5.39, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[ethyl-[2-[4-[2-(2-hydroxy-6-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 174218050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).