7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene

C34H47F5O5S — CID 15481761

IUPAC7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C34H47F5O5S/c1-32(26-13-15-27(16-14-26)43-24-40-2)23-42-31-22-28(44-25-41-3)17-18-29(31)30(32)12-9-7-5-4-6-8-10-20-45-21-11-19-33(35,36)34(37,38)39/h13-18,22,30H,4-12,19-21,23-25H2,1-3H3
InChIKeyNRKOXBFWUHLVBT-UHFFFAOYSA-N
MW662.80 g/mol
LogP9.92
Rot. Bonds21

About 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene

7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene (PubChem CID 15481761) has the molecular formula C34H47F5O5S and a molecular weight of 662.80 g/mol. Its IUPAC name is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene.

Molecular Properties

Compound Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene
PubChem CID15481761
Molecular FormulaC34H47F5O5S
Molecular Weight662.80 g/mol
Exact Mass662.31
IUPAC Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C34H47F5O5S/c1-32(26-13-15-27(16-14-26)43-24-40-2)23-42-31-22-28(44-25-41-3)17-18-29(31)30(32)12-9-7-5-4-6-8-10-20-45-21-11-19-33(35,36)34(37,38)39/h13-18,22,30H,4-12,19-21,23-25H2,1-3H3
InChIKeyNRKOXBFWUHLVBT-UHFFFAOYSA-N
XLogP9.92
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-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 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene?
The IUPAC name of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene (CID 15481761) is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene.
What is the SMILES notation for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene?
The canonical SMILES for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene?
The InChIKey is NRKOXBFWUHLVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47F5O5S/c1-32(26-13-15-27(16-14-26)43-24-40-2)23-42-31-22-28(44-25-41-3)17-18-29(31)30(32)12-9-7-5-4-6-8-10-20-45-21-11-19-33(35,36)34(37,38)39/h13-18,22,30H,4-12,19-21,23-25H2,1-3H3.
What are the key properties of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene?
7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene has a molecular weight of 662.80 g/mol, XLogP of 9.92, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene is sourced from PubChem (CID 15481761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).