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

C37H45F5O6S — CID 154450324

IUPAC2,7-dimethoxy-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)C(OC)Oc3cc(OC)ccc3C2CCCOc2ccc(CCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H45F5O6S/c1-35(27-12-16-29(17-13-27)47-25-43-2)32(31-19-18-30(44-3)24-33(31)48-34(35)45-4)9-5-21-46-28-14-10-26(11-15-28)8-6-22-49-23-7-20-36(38,39)37(40,41)42/h10-19,24,32,34H,5-9,20-23,25H2,1-4H3
InChIKeyOXZOKTRKSSAYEK-UHFFFAOYSA-N
MW712.82 g/mol
LogP9.59
Rot. Bonds19

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

2,7-dimethoxy-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene (PubChem CID 154450324) has the molecular formula C37H45F5O6S and a molecular weight of 712.82 g/mol. Its IUPAC name is 2,7-dimethoxy-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 Name2,7-dimethoxy-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene
PubChem CID154450324
Molecular FormulaC37H45F5O6S
Molecular Weight712.82 g/mol
Exact Mass712.29
IUPAC Name2,7-dimethoxy-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)C(OC)Oc3cc(OC)ccc3C2CCCOc2ccc(CCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H45F5O6S/c1-35(27-12-16-29(17-13-27)47-25-43-2)32(31-19-18-30(44-3)24-33(31)48-34(35)45-4)9-5-21-46-28-14-10-26(11-15-28)8-6-22-49-23-7-20-36(38,39)37(40,41)42/h10-19,24,32,34H,5-9,20-23,25H2,1-4H3
InChIKeyOXZOKTRKSSAYEK-UHFFFAOYSA-N
XLogP9.59
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 ≤ 59.59
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethoxy-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 2,7-dimethoxy-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene (CID 154450324) is 2,7-dimethoxy-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 2,7-dimethoxy-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 2,7-dimethoxy-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)C(OC)Oc3cc(OC)ccc3C2CCCOc2ccc(CCCSCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2,7-dimethoxy-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 OXZOKTRKSSAYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F5O6S/c1-35(27-12-16-29(17-13-27)47-25-43-2)32(31-19-18-30(44-3)24-33(31)48-34(35)45-4)9-5-21-46-28-14-10-26(11-15-28)8-6-22-49-23-7-20-36(38,39)37(40,41)42/h10-19,24,32,34H,5-9,20-23,25H2,1-4H3.
What are the key properties of 2,7-dimethoxy-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromene?
2,7-dimethoxy-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, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethoxy-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 154450324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).