diethyl 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]propanedioate

C40H55F5O9S — CID 23538033

IUPACdiethyl 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]propanedioate
SMILESCCOC(=O)C(CCCCSCCCC(F)(F)C(F)(F)F)(CCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1)C(=O)OCC
InChIInChI=1S/C40H55F5O9S/c1-6-50-35(46)38(36(47)51-7-2,21-10-11-23-55-24-12-22-39(41,42)40(43,44)45)20-9-8-13-33-32-19-18-31(54-28-49-5)25-34(32)52-26-37(33,3)29-14-16-30(17-15-29)53-27-48-4/h14-19,25,33H,6-13,20-24,26-28H2,1-5H3
InChIKeyFJQVOFVNQHBRHN-UHFFFAOYSA-N
MW806.93 g/mol
LogP9.64
Rot. Bonds25

About diethyl 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]propanedioate

diethyl 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]propanedioate (PubChem CID 23538033) has the molecular formula C40H55F5O9S and a molecular weight of 806.93 g/mol. Its IUPAC name is diethyl 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]propanedioate.

Molecular Properties

Compound Namediethyl 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]propanedioate
PubChem CID23538033
Molecular FormulaC40H55F5O9S
Molecular Weight806.93 g/mol
Exact Mass806.35
IUPAC Namediethyl 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]propanedioate
SMILESCCOC(=O)C(CCCCSCCCC(F)(F)C(F)(F)F)(CCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1)C(=O)OCC
InChIInChI=1S/C40H55F5O9S/c1-6-50-35(46)38(36(47)51-7-2,21-10-11-23-55-24-12-22-39(41,42)40(43,44)45)20-9-8-13-33-32-19-18-31(54-28-49-5)25-34(32)52-26-37(33,3)29-14-16-30(17-15-29)53-27-48-4/h14-19,25,33H,6-13,20-24,26-28H2,1-5H3
InChIKeyFJQVOFVNQHBRHN-UHFFFAOYSA-N
XLogP9.64
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.93
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 diethyl 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]propanedioate?
The IUPAC name of diethyl 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]propanedioate (CID 23538033) is diethyl 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]propanedioate.
What is the SMILES notation for diethyl 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]propanedioate?
The canonical SMILES for diethyl 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]propanedioate is CCOC(=O)C(CCCCSCCCC(F)(F)C(F)(F)F)(CCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 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]propanedioate?
The InChIKey is FJQVOFVNQHBRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55F5O9S/c1-6-50-35(46)38(36(47)51-7-2,21-10-11-23-55-24-12-22-39(41,42)40(43,44)45)20-9-8-13-33-32-19-18-31(54-28-49-5)25-34(32)52-26-37(33,3)29-14-16-30(17-15-29)53-27-48-4/h14-19,25,33H,6-13,20-24,26-28H2,1-5H3.
What are the key properties of diethyl 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]propanedioate?
diethyl 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]propanedioate has a molecular weight of 806.93 g/mol, XLogP of 9.64, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 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]propanedioate is sourced from PubChem (CID 23538033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).