2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid

C35H47F5O7S — CID 22033226

About 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid

2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid (PubChem CID 22033226) has the molecular formula C35H47F5O7S and a molecular weight of 706.81 g/mol. Its IUPAC name is 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid.

Molecular Properties

• Compound Name: 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid
• PubChem CID: 22033226
• Molecular Formula: C35H47F5O7S
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.30
• IUPAC Name: 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid
• SMILES: COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCC(CCCCSCCCC(F)(F)C(F)(F)F)C(=O)O)cc1
• InChI: InChI=1S/C35H47F5O7S/c1-33(26-12-14-27(15-13-26)46-23-43-2)22-45-31-21-28(47-24-44-3)16-17-29(31)30(33)11-5-4-9-25(32(41)42)10-6-7-19-48-20-8-18-34(36,37)35(38,39)40/h12-17,21,25,30H,4-11,18-20,22-24H2,1-3H3,(H,41,42)
• InChIKey: ISHJMRGFFCLRIN-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid?

The IUPAC name of 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid (CID 22033226) is 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid.

What is the SMILES notation for 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid?

The canonical SMILES for 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCC(CCCCSCCCC(F)(F)C(F)(F)F)C(=O)O)cc1.

What is the InChIKey of 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid?

The InChIKey is ISHJMRGFFCLRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F5O7S/c1-33(26-12-14-27(15-13-26)46-23-43-2)22-45-31-21-28(47-24-44-3)16-17-29(31)30(33)11-5-4-9-25(32(41)42)10-6-7-19-48-20-8-18-34(36,37)35(38,39)40/h12-17,21,25,30H,4-11,18-20,22-24H2,1-3H3,(H,41,42).

What are the key properties of 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid?

2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid has a molecular weight of 706.81 g/mol, XLogP of 9.23, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid is sourced from PubChem (CID 22033226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).