2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid

C36H47F5O9S — CID 22033325

IUPAC2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCC(CCCCSCCCC(F)(F)C(F)(F)F)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C36H47F5O9S/c1-33(25-10-12-26(13-11-25)49-23-46-2)22-48-30-21-27(50-24-47-3)14-15-28(30)29(33)9-4-5-16-34(31(42)43,32(44)45)17-6-7-19-51-20-8-18-35(37,38)36(39,40)41/h10-15,21,29H,4-9,16-20,22-24H2,1-3H3,(H,42,43)(H,44,45)
InChIKeyKXWYVALJAFHLKB-UHFFFAOYSA-N
MW750.82 g/mol
LogP8.68
Rot. Bonds23

About 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid

2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid (PubChem CID 22033325) has the molecular formula C36H47F5O9S and a molecular weight of 750.82 g/mol. Its IUPAC name is 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid
PubChem CID22033325
Molecular FormulaC36H47F5O9S
Molecular Weight750.82 g/mol
Exact Mass750.29
IUPAC Name2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCC(CCCCSCCCC(F)(F)C(F)(F)F)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C36H47F5O9S/c1-33(25-10-12-26(13-11-25)49-23-46-2)22-48-30-21-27(50-24-47-3)14-15-28(30)29(33)9-4-5-16-34(31(42)43,32(44)45)17-6-7-19-51-20-8-18-35(37,38)36(39,40)41/h10-15,21,29H,4-9,16-20,22-24H2,1-3H3,(H,42,43)(H,44,45)
InChIKeyKXWYVALJAFHLKB-UHFFFAOYSA-N
XLogP8.68
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.82
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid?
The IUPAC name of 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid (CID 22033325) is 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid.
What is the SMILES notation for 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid?
The canonical SMILES for 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCC(CCCCSCCCC(F)(F)C(F)(F)F)(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid?
The InChIKey is KXWYVALJAFHLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F5O9S/c1-33(25-10-12-26(13-11-25)49-23-46-2)22-48-30-21-27(50-24-47-3)14-15-28(30)29(33)9-4-5-16-34(31(42)43,32(44)45)17-6-7-19-51-20-8-18-35(37,38)36(39,40)41/h10-15,21,29H,4-9,16-20,22-24H2,1-3H3,(H,42,43)(H,44,45).
What are the key properties of 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid?
2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid has a molecular weight of 750.82 g/mol, XLogP of 8.68, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioic acid is sourced from PubChem (CID 22033325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).