4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid

C37H48O12 — CID 18974823

About 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid

4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 18974823) has the molecular formula C37H48O12 and a molecular weight of 684.78 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
• PubChem CID: 18974823
• Molecular Formula: C37H48O12
• Molecular Weight: 684.78 g/mol
• Exact Mass: 684.31
• IUPAC Name: 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
• SMILES: COc1ccc(C(OCCOCCOCCOCCOCCOCCOC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H48O12/c1-41-33-12-8-31(9-13-33)37(30-6-4-3-5-7-30,32-10-14-34(42-2)15-11-32)49-29-27-47-25-23-45-21-19-43-18-20-44-22-24-46-26-28-48-36(40)17-16-35(38)39/h3-15H,16-29H2,1-2H3,(H,38,39)
• InChIKey: ZSKPKLUVMXRKQF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid (CID 18974823) is 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid is COc1ccc(C(OCCOCCOCCOCCOCCOCCOC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

The InChIKey is ZSKPKLUVMXRKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O12/c1-41-33-12-8-31(9-13-33)37(30-6-4-3-5-7-30,32-10-14-34(42-2)15-11-32)49-29-27-47-25-23-45-21-19-43-18-20-44-22-24-46-26-28-48-36(40)17-16-35(38)39/h3-15H,16-29H2,1-2H3,(H,38,39).

What are the key properties of 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid?

4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 684.78 g/mol, XLogP of 4.50, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 18974823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).