2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C39H30F5NO6S — CID 4083086

About 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4083086) has the molecular formula C39H30F5NO6S and a molecular weight of 735.73 g/mol. Its IUPAC name is 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4083086
• Molecular Formula: C39H30F5NO6S
• Molecular Weight: 735.73 g/mol
• Exact Mass: 735.17
• IUPAC Name: 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)c1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)O1
• InChI: InChI=1S/C39H30F5NO6S/c40-32-31(33(41)35(43)36(44)34(32)42)37(47)45-18-22-5-3-6-24(15-22)25-7-4-8-26(16-25)39-50-27(20-52-30-10-2-1-9-28(30)38(48)49)17-29(51-39)23-13-11-21(19-46)12-14-23/h1-16,27,29,39,46H,17-20H2,(H,45,47)(H,48,49)
• InChIKey: GIIKPJFBIKDDJB-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.73
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4083086) is 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)c2)O1.

What is the InChIKey of 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is GIIKPJFBIKDDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F5NO6S/c40-32-31(33(41)35(43)36(44)34(32)42)37(47)45-18-22-5-3-6-24(15-22)25-7-4-8-26(16-25)39-50-27(20-52-30-10-2-1-9-28(30)38(48)49)17-29(51-39)23-13-11-21(19-46)12-14-23/h1-16,27,29,39,46H,17-20H2,(H,45,47)(H,48,49).

What are the key properties of 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 735.73 g/mol, XLogP of 8.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4083086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).