4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid

C36H43NO9 — CID 145481231

About 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid

4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid (PubChem CID 145481231) has the molecular formula C36H43NO9 and a molecular weight of 633.74 g/mol. Its IUPAC name is 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 145481231
• Molecular Formula: C36H43NO9
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.29
• IUPAC Name: 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid
• SMILES: COc1ccc(C(OCC2CN(C(=O)CCCCCO)CC2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H43NO9/c1-43-30-16-12-28(13-17-30)36(27-9-5-3-6-10-27,29-14-18-31(44-2)19-15-29)45-25-26-23-37(33(39)11-7-4-8-22-38)24-32(26)46-35(42)21-20-34(40)41/h3,5-6,9-10,12-19,26,32,38H,4,7-8,11,20-25H2,1-2H3,(H,40,41)
• InChIKey: FHBYZSLBRMBWHW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 131.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid (CID 145481231) is 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OCC2CN(C(=O)CCCCCO)CC2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is FHBYZSLBRMBWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO9/c1-43-30-16-12-28(13-17-30)36(27-9-5-3-6-10-27,29-14-18-31(44-2)19-15-29)45-25-26-23-37(33(39)11-7-4-8-22-38)24-32(26)46-35(42)21-20-34(40)41/h3,5-6,9-10,12-19,26,32,38H,4,7-8,11,20-25H2,1-2H3,(H,40,41).

What are the key properties of 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid?

4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 633.74 g/mol, XLogP of 4.80, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 145481231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).