2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione

C36H43NO10S — CID 54341474

About 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione

2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione (PubChem CID 54341474) has the molecular formula C36H43NO10S and a molecular weight of 681.80 g/mol. Its IUPAC name is 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione
• PubChem CID: 54341474
• Molecular Formula: C36H43NO10S
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.26
• IUPAC Name: 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione
• SMILES: CCCOc1c(OCCCN2C(=O)c3ccccc3C2=O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCC
• InChI: InChI=1S/C36H43NO10S/c1-6-16-46-34-31(45-17-10-15-37-35(38)25-11-8-9-12-26(25)36(37)39)21-24(22-32(34)48(40,41)18-7-2)28-14-13-27(47-28)23-19-29(42-3)33(44-5)30(20-23)43-4/h8-9,11-12,19-22,27-28H,6-7,10,13-18H2,1-5H3/t27-,28-/m0/s1
• InChIKey: TZGCBBSROILABQ-NSOVKSMOSA-N
• XLogP: 6.34
• TPSA: 126.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione (CID 54341474) is 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione is CCCOc1c(OCCCN2C(=O)c3ccccc3C2=O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCC.

What is the InChIKey of 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione?

The InChIKey is TZGCBBSROILABQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H43NO10S/c1-6-16-46-34-31(45-17-10-15-37-35(38)25-11-8-9-12-26(25)36(37)39)21-24(22-32(34)48(40,41)18-7-2)28-14-13-27(47-28)23-19-29(42-3)33(44-5)30(20-23)43-4/h8-9,11-12,19-22,27-28H,6-7,10,13-18H2,1-5H3/t27-,28-/m0/s1.

What are the key properties of 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione?

2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 681.80 g/mol, XLogP of 6.34, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 54341474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).