tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid

C50H56F4N4O9 — CID 162224233

IUPACtert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCC2NC(=O)N(Cc3cc(F)cc(F)c3)C2=O)cc1.CC(C)(Oc1ccc(CCCc2cn(Cc3cc(F)cc(F)c3)c(=O)[nH]2)cc1)C(=O)O
InChIInChI=1S/C27H32F2N2O5.C23H24F2N2O4/c1-26(2,3)36-24(33)27(4,5)35-21-11-9-17(10-12-21)7-6-8-22-23(32)31(25(34)30-22)16-18-13-19(28)15-20(29)14-18;1-23(2,21(28)29)31-20-8-6-15(7-9-20)4-3-5-19-14-27(22(30)26-19)13-16-10-17(24)12-18(25)11-16/h9-15,22H,6-8,16H2,1-5H3,(H,30,34);6-12,14H,3-5,13H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyZUNPADBBOXAZEB-UHFFFAOYSA-N
MW933.01 g/mol
LogP8.83
Rot. Bonds18

About tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid

tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 162224233) has the molecular formula C50H56F4N4O9 and a molecular weight of 933.01 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID162224233
Molecular FormulaC50H56F4N4O9
Molecular Weight933.01 g/mol
Exact Mass932.40
IUPAC Nametert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCC2NC(=O)N(Cc3cc(F)cc(F)c3)C2=O)cc1.CC(C)(Oc1ccc(CCCc2cn(Cc3cc(F)cc(F)c3)c(=O)[nH]2)cc1)C(=O)O
InChIInChI=1S/C27H32F2N2O5.C23H24F2N2O4/c1-26(2,3)36-24(33)27(4,5)35-21-11-9-17(10-12-21)7-6-8-22-23(32)31(25(34)30-22)16-18-13-19(28)15-20(29)14-18;1-23(2,21(28)29)31-20-8-6-15(7-9-20)4-3-5-19-14-27(22(30)26-19)13-16-10-17(24)12-18(25)11-16/h9-15,22H,6-8,16H2,1-5H3,(H,30,34);6-12,14H,3-5,13H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyZUNPADBBOXAZEB-UHFFFAOYSA-N
XLogP8.83
TPSA169.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.01
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid (CID 162224233) is tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCCC2NC(=O)N(Cc3cc(F)cc(F)c3)C2=O)cc1.CC(C)(Oc1ccc(CCCc2cn(Cc3cc(F)cc(F)c3)c(=O)[nH]2)cc1)C(=O)O.
What is the InChIKey of tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZUNPADBBOXAZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2O5.C23H24F2N2O4/c1-26(2,3)36-24(33)27(4,5)35-21-11-9-17(10-12-21)7-6-8-22-23(32)31(25(34)30-22)16-18-13-19(28)15-20(29)14-18;1-23(2,21(28)29)31-20-8-6-15(7-9-20)4-3-5-19-14-27(22(30)26-19)13-16-10-17(24)12-18(25)11-16/h9-15,22H,6-8,16H2,1-5H3,(H,30,34);6-12,14H,3-5,13H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid?
tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 933.01 g/mol, XLogP of 8.83, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-[1-[(3,5-difluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoate;2-[4-[3-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1H-imidazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 162224233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).