2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate

C40H52N2O9 — CID 67878973

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate (PubChem CID 67878973) has the molecular formula C40H52N2O9 and a molecular weight of 704.86 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
• PubChem CID: 67878973
• Molecular Formula: C40H52N2O9
• Molecular Weight: 704.86 g/mol
• Exact Mass: 704.37
• IUPAC Name: 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
• SMILES: COCCOCCOCCOCCOC(=O)NC(Cc1ccccc1)C(O)CC(C/C=C/c1ccccc1)C(=O)NC1c2ccccc2CC1O
• InChI: InChI=1S/C40H52N2O9/c1-47-19-20-48-21-22-49-23-24-50-25-26-51-40(46)41-35(27-31-13-6-3-7-14-31)36(43)29-33(17-10-15-30-11-4-2-5-12-30)39(45)42-38-34-18-9-8-16-32(34)28-37(38)44/h2-16,18,33,35-38,43-44H,17,19-29H2,1H3,(H,41,46)(H,42,45)/b15-10+
• InChIKey: MKKQMLQQPZUIGR-XNTDXEJSSA-N
• XLogP: 4.27
• TPSA: 144.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.86
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
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-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?

The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate (CID 67878973) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate.

What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?

The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate is COCCOCCOCCOCCOC(=O)NC(Cc1ccccc1)C(O)CC(C/C=C/c1ccccc1)C(=O)NC1c2ccccc2CC1O.

What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?

The InChIKey is MKKQMLQQPZUIGR-XNTDXEJSSA-N. The full InChI is InChI=1S/C40H52N2O9/c1-47-19-20-48-21-22-49-23-24-50-25-26-51-40(46)41-35(27-31-13-6-3-7-14-31)36(43)29-33(17-10-15-30-11-4-2-5-12-30)39(45)42-38-34-18-9-8-16-32(34)28-37(38)44/h2-16,18,33,35-38,43-44H,17,19-29H2,1H3,(H,41,46)(H,42,45)/b15-10+.

What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate?

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate has a molecular weight of 704.86 g/mol, XLogP of 4.27, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[(E)-3-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate is sourced from PubChem (CID 67878973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).