2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal

C23H22F4N2O4 — CID 170067262

IUPAC2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal
SMILESCc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)c(F)c3)C2=O)cc(C)c1OC(C)(C)C=O
InChIInChI=1S/C23H22F4N2O4/c1-13-7-15(8-14(2)20(13)33-22(3,4)12-30)10-29-19(31)11-28(21(29)32)16-5-6-17(18(24)9-16)23(25,26)27/h5-9,12H,10-11H2,1-4H3
InChIKeyUIOIWPMCBJGVCM-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.79
Rot. Bonds6

About 2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal

2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal (PubChem CID 170067262) has the molecular formula C23H22F4N2O4 and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal.

Molecular Properties

Compound Name2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal
PubChem CID170067262
Molecular FormulaC23H22F4N2O4
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal
SMILESCc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)c(F)c3)C2=O)cc(C)c1OC(C)(C)C=O
InChIInChI=1S/C23H22F4N2O4/c1-13-7-15(8-14(2)20(13)33-22(3,4)12-30)10-29-19(31)11-28(21(29)32)16-5-6-17(18(24)9-16)23(25,26)27/h5-9,12H,10-11H2,1-4H3
InChIKeyUIOIWPMCBJGVCM-UHFFFAOYSA-N
XLogP4.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal?
The IUPAC name of 2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal (CID 170067262) is 2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal.
What is the SMILES notation for 2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal?
The canonical SMILES for 2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal is Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)c(F)c3)C2=O)cc(C)c1OC(C)(C)C=O.
What is the InChIKey of 2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal?
The InChIKey is UIOIWPMCBJGVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O4/c1-13-7-15(8-14(2)20(13)33-22(3,4)12-30)10-29-19(31)11-28(21(29)32)16-5-6-17(18(24)9-16)23(25,26)27/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal?
2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal has a molecular weight of 466.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal is sourced from PubChem (CID 170067262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).