5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione

C30H27F6N3O6 — CID 59201099

IUPAC5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(CC)(c3ccc4c(c3)OCO4)C2=O)n1
InChIInChI=1S/C30H27F6N3O6/c1-3-6-17-13-19(28(42,29(31,32)33)30(34,35)36)10-11-21(17)45-24-8-5-7-20(37-24)15-39-25(40)27(4-2,38-26(39)41)18-9-12-22-23(14-18)44-16-43-22/h5,7-14,42H,3-4,6,15-16H2,1-2H3,(H,38,41)
InChIKeyKADPSZYJKDPFFJ-UHFFFAOYSA-N
MW639.55 g/mol
LogP6.22
Rot. Bonds9

About 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione (PubChem CID 59201099) has the molecular formula C30H27F6N3O6 and a molecular weight of 639.55 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione
PubChem CID59201099
Molecular FormulaC30H27F6N3O6
Molecular Weight639.55 g/mol
Exact Mass639.18
IUPAC Name5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(CC)(c3ccc4c(c3)OCO4)C2=O)n1
InChIInChI=1S/C30H27F6N3O6/c1-3-6-17-13-19(28(42,29(31,32)33)30(34,35)36)10-11-21(17)45-24-8-5-7-20(37-24)15-39-25(40)27(4-2,38-26(39)41)18-9-12-22-23(14-18)44-16-43-22/h5,7-14,42H,3-4,6,15-16H2,1-2H3,(H,38,41)
InChIKeyKADPSZYJKDPFFJ-UHFFFAOYSA-N
XLogP6.22
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.55
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione (CID 59201099) is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(CC)(c3ccc4c(c3)OCO4)C2=O)n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione?
The InChIKey is KADPSZYJKDPFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N3O6/c1-3-6-17-13-19(28(42,29(31,32)33)30(34,35)36)10-11-21(17)45-24-8-5-7-20(37-24)15-39-25(40)27(4-2,38-26(39)41)18-9-12-22-23(14-18)44-16-43-22/h5,7-14,42H,3-4,6,15-16H2,1-2H3,(H,38,41).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione?
5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione has a molecular weight of 639.55 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[[6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-pyridinyl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 59201099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).