7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene

C37H45F5O6S — CID 22033134

IUPAC7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OC(C)SCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H45F5O6S/c1-26(49-21-7-20-36(38,39)37(40,41)42)48-30-14-10-27(11-15-30)8-5-6-9-33-32-19-18-31(47-25-44-4)22-34(32)45-23-35(33,2)28-12-16-29(17-13-28)46-24-43-3/h10-19,22,26,33H,5-9,20-21,23-25H2,1-4H3
InChIKeyKFBCAOVXZZYAND-UHFFFAOYSA-N
MW712.82 g/mol
LogP9.93
Rot. Bonds19

About 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene

7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene (PubChem CID 22033134) has the molecular formula C37H45F5O6S and a molecular weight of 712.82 g/mol. Its IUPAC name is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene.

Molecular Properties

Compound Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene
PubChem CID22033134
Molecular FormulaC37H45F5O6S
Molecular Weight712.82 g/mol
Exact Mass712.29
IUPAC Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OC(C)SCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H45F5O6S/c1-26(49-21-7-20-36(38,39)37(40,41)42)48-30-14-10-27(11-15-30)8-5-6-9-33-32-19-18-31(47-25-44-4)22-34(32)45-23-35(33,2)28-12-16-29(17-13-28)46-24-43-3/h10-19,22,26,33H,5-9,20-21,23-25H2,1-4H3
InChIKeyKFBCAOVXZZYAND-UHFFFAOYSA-N
XLogP9.93
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene?
The IUPAC name of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene (CID 22033134) is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene.
What is the SMILES notation for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene?
The canonical SMILES for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCc2ccc(OC(C)SCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene?
The InChIKey is KFBCAOVXZZYAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F5O6S/c1-26(49-21-7-20-36(38,39)37(40,41)42)48-30-14-10-27(11-15-30)8-5-6-9-33-32-19-18-31(47-25-44-4)22-34(32)45-23-35(33,2)28-12-16-29(17-13-28)46-24-43-3/h10-19,22,26,33H,5-9,20-21,23-25H2,1-4H3.
What are the key properties of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene?
7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene has a molecular weight of 712.82 g/mol, XLogP of 9.93, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[4-[4-[1-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenyl]butyl]-2,4-dihydrochromene is sourced from PubChem (CID 22033134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).