3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione

C27H27F9N2O5 — CID 59234874

IUPAC3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C27H27F9N2O5/c1-3-6-16-15-18(24(41,25(28,29)30)26(31,32)33)9-12-20(16)42-14-5-4-13-38-21(39)23(2,37-22(38)40)17-7-10-19(11-8-17)43-27(34,35)36/h7-12,15,41H,3-6,13-14H2,1-2H3,(H,37,40)
InChIKeyHEPGLCKANOUBHX-UHFFFAOYSA-N
MW630.50 g/mol
LogP6.48
Rot. Bonds11

About 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 59234874) has the molecular formula C27H27F9N2O5 and a molecular weight of 630.50 g/mol. Its IUPAC name is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
PubChem CID59234874
Molecular FormulaC27H27F9N2O5
Molecular Weight630.50 g/mol
Exact Mass630.18
IUPAC Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C27H27F9N2O5/c1-3-6-16-15-18(24(41,25(28,29)30)26(31,32)33)9-12-20(16)42-14-5-4-13-38-21(39)23(2,37-22(38)40)17-7-10-19(11-8-17)43-27(34,35)36/h7-12,15,41H,3-6,13-14H2,1-2H3,(H,37,40)
InChIKeyHEPGLCKANOUBHX-UHFFFAOYSA-N
XLogP6.48
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.50
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione (CID 59234874) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]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]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is HEPGLCKANOUBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F9N2O5/c1-3-6-16-15-18(24(41,25(28,29)30)26(31,32)33)9-12-20(16)42-14-5-4-13-38-21(39)23(2,37-22(38)40)17-7-10-19(11-8-17)43-27(34,35)36/h7-12,15,41H,3-6,13-14H2,1-2H3,(H,37,40).
What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 630.50 g/mol, XLogP of 6.48, 11 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]butyl]-5-methyl-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 59234874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).