1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione

C38H34N2O6S — CID 90703100

About 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione

1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 90703100) has the molecular formula C38H34N2O6S and a molecular weight of 646.76 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
• PubChem CID: 90703100
• Molecular Formula: C38H34N2O6S
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.21
• IUPAC Name: 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
• SMILES: CCCSc1cc(O)n(-c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(N6C(=O)C=CC6=O)cc5)cc4)cc3)cc2)c1O
• InChI: InChI=1S/C38H34N2O6S/c1-4-23-47-33-24-36(43)40(37(33)44)28-11-19-32(20-12-28)46-30-15-7-26(8-16-30)38(2,3)25-5-13-29(14-6-25)45-31-17-9-27(10-18-31)39-34(41)21-22-35(39)42/h5-22,24,43-44H,4,23H2,1-3H3
• InChIKey: YXIUTGDQUYRHFI-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 101.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione (CID 90703100) is 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione is CCCSc1cc(O)n(-c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(N6C(=O)C=CC6=O)cc5)cc4)cc3)cc2)c1O.

What is the InChIKey of 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?

The InChIKey is YXIUTGDQUYRHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O6S/c1-4-23-47-33-24-36(43)40(37(33)44)28-11-19-32(20-12-28)46-30-15-7-26(8-16-30)38(2,3)25-5-13-29(14-6-25)45-31-17-9-27(10-18-31)39-34(41)21-22-35(39)42/h5-22,24,43-44H,4,23H2,1-3H3.

What are the key properties of 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?

1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 646.76 g/mol, XLogP of 8.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[4-[4-(2,5-dihydroxy-3-propylsulfanylpyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 90703100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).