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

C30H34F6N2O6 — CID 59235130

IUPAC5-(1,3-benzodioxol-5-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)OCO3)C1=O
InChIInChI=1S/C30H34F6N2O6/c1-4-8-18-14-21(28(41,29(31,32)33)30(34,35)36)15-19(9-5-2)24(18)42-13-7-6-12-38-25(39)27(3,37-26(38)40)20-10-11-22-23(16-20)44-17-43-22/h10-11,14-16,41H,4-9,12-13,17H2,1-3H3,(H,37,40)
InChIKeyVWGTWONEZRKZRQ-UHFFFAOYSA-N
MW632.60 g/mol
LogP6.26
Rot. Bonds12

About 5-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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 59235130) has the molecular formula C30H34F6N2O6 and a molecular weight of 632.60 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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 CID59235130
Molecular FormulaC30H34F6N2O6
Molecular Weight632.60 g/mol
Exact Mass632.23
IUPAC Name5-(1,3-benzodioxol-5-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)OCO3)C1=O
InChIInChI=1S/C30H34F6N2O6/c1-4-8-18-14-21(28(41,29(31,32)33)30(34,35)36)15-19(9-5-2)24(18)42-13-7-6-12-38-25(39)27(3,37-26(38)40)20-10-11-22-23(16-20)44-17-43-22/h10-11,14-16,41H,4-9,12-13,17H2,1-3H3,(H,37,40)
InChIKeyVWGTWONEZRKZRQ-UHFFFAOYSA-N
XLogP6.26
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.60
LogP ≤ 56.26
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-[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-(1,3-benzodioxol-5-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 59235130) is 5-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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)OCO3)C1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-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 VWGTWONEZRKZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N2O6/c1-4-8-18-14-21(28(41,29(31,32)33)30(34,35)36)15-19(9-5-2)24(18)42-13-7-6-12-38-25(39)27(3,37-26(38)40)20-10-11-22-23(16-20)44-17-43-22/h10-11,14-16,41H,4-9,12-13,17H2,1-3H3,(H,37,40).
What are the key properties of 5-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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 632.60 g/mol, XLogP of 6.26, 12 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-[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 59235130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).