5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione

C32H30F6N2O6 — CID 59201114

IUPAC5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1ccc(OCCCN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C32H30F6N2O6/c1-3-5-20-16-22(30(43,31(33,34)35)32(36,37)38)8-12-24(20)19-6-10-23(11-7-19)44-15-4-14-40-27(41)29(2,39-28(40)42)21-9-13-25-26(17-21)46-18-45-25/h6-13,16-17,43H,3-5,14-15,18H2,1-2H3,(H,39,42)
InChIKeyOWUUDBJLRAELTJ-UHFFFAOYSA-N
MW652.59 g/mol
LogP6.58
Rot. Bonds10

About 5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione (PubChem CID 59201114) has the molecular formula C32H30F6N2O6 and a molecular weight of 652.59 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione
PubChem CID59201114
Molecular FormulaC32H30F6N2O6
Molecular Weight652.59 g/mol
Exact Mass652.20
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1ccc(OCCCN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C32H30F6N2O6/c1-3-5-20-16-22(30(43,31(33,34)35)32(36,37)38)8-12-24(20)19-6-10-23(11-7-19)44-15-4-14-40-27(41)29(2,39-28(40)42)21-9-13-25-26(17-21)46-18-45-25/h6-13,16-17,43H,3-5,14-15,18H2,1-2H3,(H,39,42)
InChIKeyOWUUDBJLRAELTJ-UHFFFAOYSA-N
XLogP6.58
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.59
LogP ≤ 56.58
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-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione (CID 59201114) is 5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1ccc(OCCCN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is OWUUDBJLRAELTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N2O6/c1-3-5-20-16-22(30(43,31(33,34)35)32(36,37)38)8-12-24(20)19-6-10-23(11-7-19)44-15-4-14-40-27(41)29(2,39-28(40)42)21-9-13-25-26(17-21)46-18-45-25/h6-13,16-17,43H,3-5,14-15,18H2,1-2H3,(H,39,42).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione?
5-(1,3-benzodioxol-5-yl)-3-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 652.59 g/mol, XLogP of 6.58, 10 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-[3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]phenoxy]propyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 59201114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).