3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid)

C108H94F2N12O28 — CID 91065190

IUPAC3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid)
SMILESCC(C)(C)c1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.CC(F)(F)Oc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.CCOc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.COc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1OC.Cc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.Cc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C20H20N2O4.C18H14F2N2O5.C18H16N2O6.C18H16N2O5.2C17H14N2O4/c1-20(2,3)14-7-9-15(10-8-14)21-12-17(23)22(19(21)26)16-6-4-5-13(11-16)18(24)25;1-18(19,20)27-14-7-5-12(6-8-14)21-10-15(23)22(17(21)26)13-4-2-3-11(9-13)16(24)25;1-25-14-7-6-12(9-15(14)26-2)19-10-16(21)20(18(19)24)13-5-3-4-11(8-13)17(22)23;1-2-25-15-8-6-13(7-9-15)19-11-16(21)20(18(19)24)14-5-3-4-12(10-14)17(22)23;2*1-11-5-7-13(8-6-11)18-10-15(20)19(17(18)23)14-4-2-3-12(9-14)16(21)22/h4-11H,12H2,1-3H3,(H,24,25);2-9H,10H2,1H3,(H,24,25);3-9H,10H2,1-2H3,(H,22,23);3-10H,2,11H2,1H3,(H,22,23);2*2-9H,10H2,1H3,(H,21,22)
InChIKeyCBWNEKNJIPYWGP-UHFFFAOYSA-N
MW2045.99 g/mol
LogP17.47
Rot. Bonds24

About 3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid)

3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid) (PubChem CID 91065190) has the molecular formula C108H94F2N12O28 and a molecular weight of 2045.99 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid).

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid)
PubChem CID91065190
Molecular FormulaC108H94F2N12O28
Molecular Weight2045.99 g/mol
Exact Mass2044.63
IUPAC Name3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid)
SMILESCC(C)(C)c1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.CC(F)(F)Oc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.CCOc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.COc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1OC.Cc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.Cc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C20H20N2O4.C18H14F2N2O5.C18H16N2O6.C18H16N2O5.2C17H14N2O4/c1-20(2,3)14-7-9-15(10-8-14)21-12-17(23)22(19(21)26)16-6-4-5-13(11-16)18(24)25;1-18(19,20)27-14-7-5-12(6-8-14)21-10-15(23)22(17(21)26)13-4-2-3-11(9-13)16(24)25;1-25-14-7-6-12(9-15(14)26-2)19-10-16(21)20(18(19)24)13-5-3-4-11(8-13)17(22)23;1-2-25-15-8-6-13(7-9-15)19-11-16(21)20(18(19)24)14-5-3-4-12(10-14)17(22)23;2*1-11-5-7-13(8-6-11)18-10-15(20)19(17(18)23)14-4-2-3-12(9-14)16(21)22/h4-11H,12H2,1-3H3,(H,24,25);2-9H,10H2,1H3,(H,24,25);3-9H,10H2,1-2H3,(H,22,23);3-10H,2,11H2,1H3,(H,22,23);2*2-9H,10H2,1H3,(H,21,22)
InChIKeyCBWNEKNJIPYWGP-UHFFFAOYSA-N
XLogP17.47
TPSA504.44 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002045.99
LogP ≤ 517.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid) with MolForge

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Related Compounds

3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid
CID 58678608
3-[2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10384140
3-[3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzoic acid
CID 10379815
3-(3-methylphenyl)-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 60837913
1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-phenylimidazolidine-2,4-dione
CID 71218006
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 16822243
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
1-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione
CID 71218185
1-(4-ethoxyphenyl)-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 134092663
3-[3-(2-ethoxyethyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid
CID 80725798
3-(4-ethoxyphenyl)-1-phenyl-4-sulfanylideneimidazolidin-2-one
CID 11392810
N-benzyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23832221

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid)?
The IUPAC name of 3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid) (CID 91065190) is 3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid).
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid)?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid) is CC(C)(C)c1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.CC(F)(F)Oc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.CCOc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.COc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1OC.Cc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.Cc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid)?
The InChIKey is CBWNEKNJIPYWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4.C18H14F2N2O5.C18H16N2O6.C18H16N2O5.2C17H14N2O4/c1-20(2,3)14-7-9-15(10-8-14)21-12-17(23)22(19(21)26)16-6-4-5-13(11-16)18(24)25;1-18(19,20)27-14-7-5-12(6-8-14)21-10-15(23)22(17(21)26)13-4-2-3-11(9-13)16(24)25;1-25-14-7-6-12(9-15(14)26-2)19-10-16(21)20(18(19)24)13-5-3-4-11(8-13)17(22)23;1-2-25-15-8-6-13(7-9-15)19-11-16(21)20(18(19)24)14-5-3-4-12(10-14)17(22)23;2*1-11-5-7-13(8-6-11)18-10-15(20)19(17(18)23)14-4-2-3-12(9-14)16(21)22/h4-11H,12H2,1-3H3,(H,24,25);2-9H,10H2,1H3,(H,24,25);3-9H,10H2,1-2H3,(H,22,23);3-10H,2,11H2,1H3,(H,22,23);2*2-9H,10H2,1H3,(H,21,22).
What are the key properties of 3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid)?
3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid) has a molecular weight of 2045.99 g/mol, XLogP of 17.47, 24 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(3,4-dimethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;3-[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]benzoic acid) is sourced from PubChem (CID 91065190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).