5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione

C29H32F6N2O6 — CID 59235131

IUPAC5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCC(C)N1C(=O)NC(CC)(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C29H32F6N2O6/c1-4-7-18-14-20(27(40,28(30,31)32)29(33,34)35)10-11-21(18)41-13-6-8-17(3)37-24(38)26(5-2,36-25(37)39)19-9-12-22-23(15-19)43-16-42-22/h9-12,14-15,17,40H,4-8,13,16H2,1-3H3,(H,36,39)
InChIKeyHQODFNQJPBMPKV-UHFFFAOYSA-N
MW618.57 g/mol
LogP6.08
Rot. Bonds11

About 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione (PubChem CID 59235131) has the molecular formula C29H32F6N2O6 and a molecular weight of 618.57 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione
PubChem CID59235131
Molecular FormulaC29H32F6N2O6
Molecular Weight618.57 g/mol
Exact Mass618.22
IUPAC Name5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCC(C)N1C(=O)NC(CC)(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C29H32F6N2O6/c1-4-7-18-14-20(27(40,28(30,31)32)29(33,34)35)10-11-21(18)41-13-6-8-17(3)37-24(38)26(5-2,36-25(37)39)19-9-12-22-23(15-19)43-16-42-22/h9-12,14-15,17,40H,4-8,13,16H2,1-3H3,(H,36,39)
InChIKeyHQODFNQJPBMPKV-UHFFFAOYSA-N
XLogP6.08
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione (CID 59235131) is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCC(C)N1C(=O)NC(CC)(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione?
The InChIKey is HQODFNQJPBMPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N2O6/c1-4-7-18-14-20(27(40,28(30,31)32)29(33,34)35)10-11-21(18)41-13-6-8-17(3)37-24(38)26(5-2,36-25(37)39)19-9-12-22-23(15-19)43-16-42-22/h9-12,14-15,17,40H,4-8,13,16H2,1-3H3,(H,36,39).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione?
5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione has a molecular weight of 618.57 g/mol, XLogP of 6.08, 11 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-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]pentan-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 59235131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).