diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

C38H51F5O7S — CID 87901765

About diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (PubChem CID 87901765) has the molecular formula C38H51F5O7S and a molecular weight of 746.88 g/mol. Its IUPAC name is diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
• PubChem CID: 87901765
• Molecular Formula: C38H51F5O7S
• Molecular Weight: 746.88 g/mol
• Exact Mass: 746.33
• IUPAC Name: diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
• SMILES: CCOC(=O)C(CCCCCCCCC1c2ccc(OC)cc2OCC1(SC)c1ccc(OC)cc1)(CCCC(F)(F)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C38H51F5O7S/c1-6-48-33(44)35(34(45)49-7-2,23-14-24-37(39,40)38(41,42)43)22-13-11-9-8-10-12-15-31-30-21-20-29(47-4)25-32(30)50-26-36(31,51-5)27-16-18-28(46-3)19-17-27/h16-21,25,31H,6-15,22-24,26H2,1-5H3
• InChIKey: CIJCSVKUXYVRTG-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 80.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.88
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?

The IUPAC name of diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (CID 87901765) is diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.

What is the SMILES notation for diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?

The canonical SMILES for diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is CCOC(=O)C(CCCCCCCCC1c2ccc(OC)cc2OCC1(SC)c1ccc(OC)cc1)(CCCC(F)(F)C(F)(F)F)C(=O)OCC.

What is the InChIKey of diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?

The InChIKey is CIJCSVKUXYVRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51F5O7S/c1-6-48-33(44)35(34(45)49-7-2,23-14-24-37(39,40)38(41,42)43)22-13-11-9-8-10-12-15-31-30-21-20-29(47-4)25-32(30)50-26-36(31,51-5)27-16-18-28(46-3)19-17-27/h16-21,25,31H,6-15,22-24,26H2,1-5H3.

What are the key properties of diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?

diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate has a molecular weight of 746.88 g/mol, XLogP of 10.04, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methylsulfanyl-2,4-dihydrochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is sourced from PubChem (CID 87901765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).