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

C39H42N2O8S — CID 174218055

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

2-[2-[ethyl-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid (PubChem CID 174218055) has the molecular formula C39H42N2O8S and a molecular weight of 698.84 g/mol. Its IUPAC name is 2-[2-[ethyl-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[2-[ethyl-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid
• PubChem CID: 174218055
• Molecular Formula: C39H42N2O8S
• Molecular Weight: 698.84 g/mol
• Exact Mass: 698.27
• IUPAC Name: 2-[2-[ethyl-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid
• SMILES: CCN(CCOCCNC(=O)O)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(OCc4ccccc4)ccc23)cc1
• InChI: InChI=1S/C39H42N2O8S/c1-3-41(22-25-46-24-21-40-39(42)43)23-26-47-32-12-14-33(15-13-32)49-38-36(30-9-17-35(18-10-30)50(2,44)45)19-11-31-27-34(16-20-37(31)38)48-28-29-7-5-4-6-8-29/h4-20,27,40H,3,21-26,28H2,1-2H3,(H,42,43)
• InChIKey: DCHMKHZSTYTOJQ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.84
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
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-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid?

The IUPAC name of 2-[2-[ethyl-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid (CID 174218055) is 2-[2-[ethyl-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid.

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

The canonical SMILES for 2-[2-[ethyl-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid is CCN(CCOCCNC(=O)O)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(OCc4ccccc4)ccc23)cc1.

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

The InChIKey is DCHMKHZSTYTOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O8S/c1-3-41(22-25-46-24-21-40-39(42)43)23-26-47-32-12-14-33(15-13-32)49-38-36(30-9-17-35(18-10-30)50(2,44)45)19-11-31-27-34(16-20-37(31)38)48-28-29-7-5-4-6-8-29/h4-20,27,40H,3,21-26,28H2,1-2H3,(H,42,43).

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

2-[2-[ethyl-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid has a molecular weight of 698.84 g/mol, XLogP of 7.27, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[ethyl-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 174218055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).