3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione

C29H30F6N2O5 — CID 59234896

IUPAC3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCC#CCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C29H30F6N2O5/c1-5-8-19-17-21(27(40,28(30,31)32)29(33,34)35)11-14-23(19)41-16-7-6-15-37-24(38)26(4,36-25(37)39)20-9-12-22(13-10-20)42-18(2)3/h9-14,17-18,40H,5,8,15-16H2,1-4H3,(H,36,39)
InChIKeyOGTDRECDYKVDAB-UHFFFAOYSA-N
MW600.56 g/mol
LogP5.59
Rot. Bonds9

About 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione (PubChem CID 59234896) has the molecular formula C29H30F6N2O5 and a molecular weight of 600.56 g/mol. Its IUPAC name is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
PubChem CID59234896
Molecular FormulaC29H30F6N2O5
Molecular Weight600.56 g/mol
Exact Mass600.21
IUPAC Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCC#CCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C29H30F6N2O5/c1-5-8-19-17-21(27(40,28(30,31)32)29(33,34)35)11-14-23(19)41-16-7-6-15-37-24(38)26(4,36-25(37)39)20-9-12-22(13-10-20)42-18(2)3/h9-14,17-18,40H,5,8,15-16H2,1-4H3,(H,36,39)
InChIKeyOGTDRECDYKVDAB-UHFFFAOYSA-N
XLogP5.59
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.56
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione (CID 59234896) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCC#CCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
The InChIKey is OGTDRECDYKVDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N2O5/c1-5-8-19-17-21(27(40,28(30,31)32)29(33,34)35)11-14-23(19)41-16-7-6-15-37-24(38)26(4,36-25(37)39)20-9-12-22(13-10-20)42-18(2)3/h9-14,17-18,40H,5,8,15-16H2,1-4H3,(H,36,39).
What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione?
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione has a molecular weight of 600.56 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]but-2-ynyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 59234896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).