(2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H48FIN2O7 — CID 126582094

About (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126582094) has the molecular formula C37H48FIN2O7 and a molecular weight of 778.70 g/mol. Its IUPAC name is (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126582094
• Molecular Formula: C37H48FIN2O7
• Molecular Weight: 778.70 g/mol
• Exact Mass: 778.25
• IUPAC Name: (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCOCCOCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(OI)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C37H48FIN2O7/c1-7-44-22-23-45-24-30-32(27-10-14-29(15-11-27)46-21-16-26-8-12-28(38)13-9-26)33(41-19-17-37(6,48-39)18-20-41)31(25(2)40-30)34(35(42)43)47-36(3,4)5/h8-15,34H,7,16-24H2,1-6H3,(H,42,43)/t34-/m0/s1
• InChIKey: YYHOQXXVQFZCHC-UMSFTDKQSA-N
• XLogP: 8.04
• TPSA: 99.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.70
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126582094) is (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCOCCOCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(OI)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is YYHOQXXVQFZCHC-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H48FIN2O7/c1-7-44-22-23-45-24-30-32(27-10-14-29(15-11-27)46-21-16-26-8-12-28(38)13-9-26)33(41-19-17-37(6,48-39)18-20-41)31(25(2)40-30)34(35(42)43)47-36(3,4)5/h8-15,34H,7,16-24H2,1-6H3,(H,42,43)/t34-/m0/s1.

What are the key properties of (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 778.70 g/mol, XLogP of 8.04, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4-iodooxy-4-methylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126582094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).