5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione

C33H33F5N2O6 — CID 59234888

About 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione (PubChem CID 59234888) has the molecular formula C33H33F5N2O6 and a molecular weight of 648.63 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione
• PubChem CID: 59234888
• Molecular Formula: C33H33F5N2O6
• Molecular Weight: 648.63 g/mol
• Exact Mass: 648.23
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione
• SMILES: CCC1(c2ccc3c(c2)OCO3)NC(=O)N(CCCCOc2ccc(C(O)(C(F)F)C(F)(F)F)cc2CCc2ccccc2)C1=O
• InChI: InChI=1S/C33H33F5N2O6/c1-2-31(23-12-15-26-27(19-23)46-20-45-26)29(41)40(30(42)39-31)16-6-7-17-44-25-14-13-24(32(43,28(34)35)33(36,37)38)18-22(25)11-10-21-8-4-3-5-9-21/h3-5,8-9,12-15,18-19,28,43H,2,6-7,10-11,16-17,20H2,1H3,(H,39,42)
• InChIKey: VUYFXCKAVABAAK-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione (CID 59234888) is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione is CCC1(c2ccc3c(c2)OCO3)NC(=O)N(CCCCOc2ccc(C(O)(C(F)F)C(F)(F)F)cc2CCc2ccccc2)C1=O.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione?

The InChIKey is VUYFXCKAVABAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F5N2O6/c1-2-31(23-12-15-26-27(19-23)46-20-45-26)29(41)40(30(42)39-31)16-6-7-17-44-25-14-13-24(32(43,28(34)35)33(36,37)38)18-22(25)11-10-21-8-4-3-5-9-21/h3-5,8-9,12-15,18-19,28,43H,2,6-7,10-11,16-17,20H2,1H3,(H,39,42).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione?

5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione has a molecular weight of 648.63 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3-pentafluoro-2-hydroxypropan-2-yl)-2-(2-phenylethyl)phenoxy]butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 59234888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).