5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione

C32H32F6IN3O4 — CID 59200896

IUPAC5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cc(CN2C(=O)NC(C)(c3ccc(C(C)(C)C)cc3)C2=O)c(I)cn1
InChIInChI=1S/C32H32F6IN3O4/c1-6-7-18-14-22(30(45,31(33,34)35)32(36,37)38)12-13-24(18)46-25-15-19(23(39)16-40-25)17-42-26(43)29(5,41-27(42)44)21-10-8-20(9-11-21)28(2,3)4/h8-16,45H,6-7,17H2,1-5H3,(H,41,44)
InChIKeyMAWIZMYKTLTKIY-UHFFFAOYSA-N
MW763.52 g/mol
LogP8.01
Rot. Bonds8

About 5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione

5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 59200896) has the molecular formula C32H32F6IN3O4 and a molecular weight of 763.52 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione
PubChem CID59200896
Molecular FormulaC32H32F6IN3O4
Molecular Weight763.52 g/mol
Exact Mass763.13
IUPAC Name5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cc(CN2C(=O)NC(C)(c3ccc(C(C)(C)C)cc3)C2=O)c(I)cn1
InChIInChI=1S/C32H32F6IN3O4/c1-6-7-18-14-22(30(45,31(33,34)35)32(36,37)38)12-13-24(18)46-25-15-19(23(39)16-40-25)17-42-26(43)29(5,41-27(42)44)21-10-8-20(9-11-21)28(2,3)4/h8-16,45H,6-7,17H2,1-5H3,(H,41,44)
InChIKeyMAWIZMYKTLTKIY-UHFFFAOYSA-N
XLogP8.01
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.52
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione (CID 59200896) is 5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cc(CN2C(=O)NC(C)(c3ccc(C(C)(C)C)cc3)C2=O)c(I)cn1.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is MAWIZMYKTLTKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F6IN3O4/c1-6-7-18-14-22(30(45,31(33,34)35)32(36,37)38)12-13-24(18)46-25-15-19(23(39)16-40-25)17-42-26(43)29(5,41-27(42)44)21-10-8-20(9-11-21)28(2,3)4/h8-16,45H,6-7,17H2,1-5H3,(H,41,44).
What are the key properties of 5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione?
5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 763.52 g/mol, XLogP of 8.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 59200896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).