7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene

C37H45F5O6S — CID 22033185

IUPAC7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCOc2ccc(CCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H45F5O6S/c1-35(28-11-15-30(16-12-28)47-25-43-2)24-46-34-23-31(48-26-44-3)17-18-32(34)33(35)8-4-20-45-29-13-9-27(10-14-29)7-5-21-49-22-6-19-36(38,39)37(40,41)42/h9-18,23,33H,4-8,19-22,24-26H2,1-3H3
InChIKeyCGECPZFHSWBXIE-UHFFFAOYSA-N
MW712.82 g/mol
LogP9.59
Rot. Bonds20

About 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene

7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene (PubChem CID 22033185) 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-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene.

Molecular Properties

Compound Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene
PubChem CID22033185
Molecular FormulaC37H45F5O6S
Molecular Weight712.82 g/mol
Exact Mass712.29
IUPAC Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCOc2ccc(CCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H45F5O6S/c1-35(28-11-15-30(16-12-28)47-25-43-2)24-46-34-23-31(48-26-44-3)17-18-32(34)33(35)8-4-20-45-29-13-9-27(10-14-29)7-5-21-49-22-6-19-36(38,39)37(40,41)42/h9-18,23,33H,4-8,19-22,24-26H2,1-3H3
InChIKeyCGECPZFHSWBXIE-UHFFFAOYSA-N
XLogP9.59
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 59.59
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-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene?
The IUPAC name of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene (CID 22033185) is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene.
What is the SMILES notation for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene?
The canonical SMILES for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCOc2ccc(CCCSCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene?
The InChIKey is CGECPZFHSWBXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F5O6S/c1-35(28-11-15-30(16-12-28)47-25-43-2)24-46-34-23-31(48-26-44-3)17-18-32(34)33(35)8-4-20-45-29-13-9-27(10-14-29)7-5-21-49-22-6-19-36(38,39)37(40,41)42/h9-18,23,33H,4-8,19-22,24-26H2,1-3H3.
What are the key properties of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene?
7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene has a molecular weight of 712.82 g/mol, XLogP of 9.59, 20 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-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene is sourced from PubChem (CID 22033185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).