5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione

C31H36F6N2O6 — CID 59234958

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C31H36F6N2O6/c1-4-8-19-16-22(29(42,30(32,33)34)31(35,36)37)17-20(9-5-2)25(19)45-13-7-6-12-39-26(40)28(3,38-27(39)41)21-10-11-23-24(18-21)44-15-14-43-23/h10-11,16-18,42H,4-9,12-15H2,1-3H3,(H,38,41)
InChIKeyMLPPUXCCOGKAGE-UHFFFAOYSA-N
MW646.63 g/mol
LogP6.30
Rot. Bonds12

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

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione (PubChem CID 59234958) has the molecular formula C31H36F6N2O6 and a molecular weight of 646.63 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
PubChem CID59234958
Molecular FormulaC31H36F6N2O6
Molecular Weight646.63 g/mol
Exact Mass646.25
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C31H36F6N2O6/c1-4-8-19-16-22(29(42,30(32,33)34)31(35,36)37)17-20(9-5-2)25(19)45-13-7-6-12-39-26(40)28(3,38-27(39)41)21-10-11-23-24(18-21)44-15-14-43-23/h10-11,16-18,42H,4-9,12-15H2,1-3H3,(H,38,41)
InChIKeyMLPPUXCCOGKAGE-UHFFFAOYSA-N
XLogP6.30
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.63
LogP ≤ 56.30
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)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione (CID 59234958) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is MLPPUXCCOGKAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N2O6/c1-4-8-19-16-22(29(42,30(32,33)34)31(35,36)37)17-20(9-5-2)25(19)45-13-7-6-12-39-26(40)28(3,38-27(39)41)21-10-11-23-24(18-21)44-15-14-43-23/h10-11,16-18,42H,4-9,12-15H2,1-3H3,(H,38,41).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 646.63 g/mol, XLogP of 6.30, 12 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)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 59234958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).