5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione

C29H32F6N2O6 — CID 59235170

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C29H32F6N2O6/c1-3-7-18-16-20(27(40,28(30,31)32)29(33,34)35)9-10-21(18)41-13-6-5-12-37-24(38)26(4-2,36-25(37)39)19-8-11-22-23(17-19)43-15-14-42-22/h8-11,16-17,40H,3-7,12-15H2,1-2H3,(H,36,39)
InChIKeyZVBBQBPDJQNSCO-UHFFFAOYSA-N
MW618.57 g/mol
LogP5.74
Rot. Bonds11

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione (PubChem CID 59235170) has the molecular formula C29H32F6N2O6 and a molecular weight of 618.57 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione
PubChem CID59235170
Molecular FormulaC29H32F6N2O6
Molecular Weight618.57 g/mol
Exact Mass618.22
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C29H32F6N2O6/c1-3-7-18-16-20(27(40,28(30,31)32)29(33,34)35)9-10-21(18)41-13-6-5-12-37-24(38)26(4-2,36-25(37)39)19-8-11-22-23(17-19)43-15-14-42-22/h8-11,16-17,40H,3-7,12-15H2,1-2H3,(H,36,39)
InChIKeyZVBBQBPDJQNSCO-UHFFFAOYSA-N
XLogP5.74
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 ≤ 55.74
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione (CID 59235170) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione?
The InChIKey is ZVBBQBPDJQNSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N2O6/c1-3-7-18-16-20(27(40,28(30,31)32)29(33,34)35)9-10-21(18)41-13-6-5-12-37-24(38)26(4-2,36-25(37)39)19-8-11-22-23(17-19)43-15-14-42-22/h8-11,16-17,40H,3-7,12-15H2,1-2H3,(H,36,39).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione has a molecular weight of 618.57 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 59235170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).