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

C40H33NO7S — CID 4053058

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

4-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4053058) has the molecular formula C40H33NO7S and a molecular weight of 671.77 g/mol. Its IUPAC name is 4-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4053058
• Molecular Formula: C40H33NO7S
• Molecular Weight: 671.77 g/mol
• Exact Mass: 671.20
• IUPAC Name: 4-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)c1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(-c4cccc(CN5C(=O)c6ccccc6C5=O)c4)c3)O2)cc1
• InChI: InChI=1S/C40H33NO7S/c42-23-25-11-13-27(14-12-25)36-21-32(24-49-33-17-15-28(16-18-33)39(45)46)47-40(48-36)31-8-4-7-30(20-31)29-6-3-5-26(19-29)22-41-37(43)34-9-1-2-10-35(34)38(41)44/h1-20,32,36,40,42H,21-24H2,(H,45,46)
• InChIKey: MEHYJRPDWFFFKI-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4053058) is 4-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(-c4cccc(CN5C(=O)c6ccccc6C5=O)c4)c3)O2)cc1.

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

The InChIKey is MEHYJRPDWFFFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33NO7S/c42-23-25-11-13-27(14-12-25)36-21-32(24-49-33-17-15-28(16-18-33)39(45)46)47-40(48-36)31-8-4-7-30(20-31)29-6-3-5-26(19-29)22-41-37(43)34-9-1-2-10-35(34)38(41)44/h1-20,32,36,40,42H,21-24H2,(H,45,46).

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

4-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 671.77 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4053058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).