5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione

C36H46F6N2O6 — CID 59235002

IUPAC5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCCCCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C36H46F6N2O6/c1-4-14-24-20-27(34(47,35(37,38)39)36(40,41)42)21-25(15-5-2)30(24)48-19-13-11-9-7-6-8-10-12-18-44-31(45)33(3,43-32(44)46)26-16-17-28-29(22-26)50-23-49-28/h16-17,20-22,47H,4-15,18-19,23H2,1-3H3,(H,43,46)
InChIKeyCUTUBTKMFHSCAL-UHFFFAOYSA-N
MW716.76 g/mol
LogP8.60
Rot. Bonds18

About 5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione (PubChem CID 59235002) has the molecular formula C36H46F6N2O6 and a molecular weight of 716.76 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione
PubChem CID59235002
Molecular FormulaC36H46F6N2O6
Molecular Weight716.76 g/mol
Exact Mass716.33
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCCCCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C36H46F6N2O6/c1-4-14-24-20-27(34(47,35(37,38)39)36(40,41)42)21-25(15-5-2)30(24)48-19-13-11-9-7-6-8-10-12-18-44-31(45)33(3,43-32(44)46)26-16-17-28-29(22-26)50-23-49-28/h16-17,20-22,47H,4-15,18-19,23H2,1-3H3,(H,43,46)
InChIKeyCUTUBTKMFHSCAL-UHFFFAOYSA-N
XLogP8.60
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.76
LogP ≤ 58.60
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)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione (CID 59235002) is 5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCCCCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is CUTUBTKMFHSCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F6N2O6/c1-4-14-24-20-27(34(47,35(37,38)39)36(40,41)42)21-25(15-5-2)30(24)48-19-13-11-9-7-6-8-10-12-18-44-31(45)33(3,43-32(44)46)26-16-17-28-29(22-26)50-23-49-28/h16-17,20-22,47H,4-15,18-19,23H2,1-3H3,(H,43,46).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione?
5-(1,3-benzodioxol-5-yl)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 716.76 g/mol, XLogP of 8.60, 18 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)-3-[10-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]decyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 59235002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).