4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid

C35H44O9S2 — CID 53340297

IUPAC4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid
SMILESCOc1ccc(C(OCCOCCCSSCCCOCCOC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H44O9S2/c1-39-31-14-10-29(11-15-31)35(28-8-4-3-5-9-28,30-12-16-32(40-2)17-13-30)44-25-23-42-21-7-27-46-45-26-6-20-41-22-24-43-34(38)19-18-33(36)37/h3-5,8-17H,6-7,18-27H2,1-2H3,(H,36,37)
InChIKeyCSVPKLKQIMWZHY-UHFFFAOYSA-N
MW672.86 g/mol
LogP6.62
Rot. Bonds24

About 4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid

4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 53340297) has the molecular formula C35H44O9S2 and a molecular weight of 672.86 g/mol. Its IUPAC name is 4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid
PubChem CID53340297
Molecular FormulaC35H44O9S2
Molecular Weight672.86 g/mol
Exact Mass672.24
IUPAC Name4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid
SMILESCOc1ccc(C(OCCOCCCSSCCCOCCOC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H44O9S2/c1-39-31-14-10-29(11-15-31)35(28-8-4-3-5-9-28,30-12-16-32(40-2)17-13-30)44-25-23-42-21-7-27-46-45-26-6-20-41-22-24-43-34(38)19-18-33(36)37/h3-5,8-17H,6-7,18-27H2,1-2H3,(H,36,37)
InChIKeyCSVPKLKQIMWZHY-UHFFFAOYSA-N
XLogP6.62
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid (CID 53340297) is 4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid is COc1ccc(C(OCCOCCCSSCCCOCCOC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid?
The InChIKey is CSVPKLKQIMWZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O9S2/c1-39-31-14-10-29(11-15-31)35(28-8-4-3-5-9-28,30-12-16-32(40-2)17-13-30)44-25-23-42-21-7-27-46-45-26-6-20-41-22-24-43-34(38)19-18-33(36)37/h3-5,8-17H,6-7,18-27H2,1-2H3,(H,36,37).
What are the key properties of 4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid?
4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 672.86 g/mol, XLogP of 6.62, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 53340297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).