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

C37H41NO10S — CID 18467394

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

2-[4-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-ynyl]isoindole-1,3-dione (PubChem CID 18467394) has the molecular formula C37H41NO10S and a molecular weight of 691.80 g/mol. Its IUPAC name is 2-[4-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-ynyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-ynyl]isoindole-1,3-dione
• PubChem CID: 18467394
• Molecular Formula: C37H41NO10S
• Molecular Weight: 691.80 g/mol
• Exact Mass: 691.25
• IUPAC Name: 2-[4-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-ynyl]isoindole-1,3-dione
• SMILES: CCCOc1c(OCC#CCN2C(=O)c3ccccc3C2=O)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCC
• InChI: InChI=1S/C37H41NO10S/c1-6-17-47-35-32(46-18-11-10-16-38-36(39)26-12-8-9-13-27(26)37(38)40)22-25(23-33(35)49(41,42)19-7-2)29-15-14-28(48-29)24-20-30(43-3)34(45-5)31(21-24)44-4/h8-9,12-13,20-23,28-29H,6-7,14-19H2,1-5H3
• InChIKey: KESUTKSFJZVFBB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 126.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.80
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-ynyl]isoindole-1,3-dione (CID 18467394) is 2-[4-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-ynyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[4-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-ynyl]isoindole-1,3-dione is CCCOc1c(OCC#CCN2C(=O)c3ccccc3C2=O)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCC.

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

The InChIKey is KESUTKSFJZVFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO10S/c1-6-17-47-35-32(46-18-11-10-16-38-36(39)26-12-8-9-13-27(26)37(38)40)22-25(23-33(35)49(41,42)19-7-2)29-15-14-28(48-29)24-20-30(43-3)34(45-5)31(21-24)44-4/h8-9,12-13,20-23,28-29H,6-7,14-19H2,1-5H3.

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

2-[4-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-ynyl]isoindole-1,3-dione has a molecular weight of 691.80 g/mol, XLogP of 5.96, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 18467394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).