3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid

C166H166N18O31S — CID 161234013

IUPAC3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1.CC(C)Oc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.CC(C)Oc1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1.CC(C)c1ccc(-n2ccn(-c3cccc(C(=O)O)c3)c2=O)cc1.CC(C)c1ccc(-n2ccn(-c3cccc(C(=O)O)c3)c2=S)cc1.CC(C)c1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1.CC(C)c1cccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)c1.COc1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1.COc1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C19H18N2O5.C19H20N2O4.2C19H20N2O3.C19H18N2O3.C19H18N2O2S.C18H20N2O3.2C17H16N2O4/c1-12(2)26-16-8-6-14(7-9-16)20-11-17(22)21(19(20)25)15-5-3-4-13(10-15)18(23)24;1-13(2)25-17-8-6-15(7-9-17)20-10-11-21(19(20)24)16-5-3-4-14(12-16)18(22)23;1-13(2)14-5-3-7-16(11-14)20-9-10-21(19(20)24)17-8-4-6-15(12-17)18(22)23;3*1-13(2)14-6-8-16(9-7-14)20-10-11-21(19(20)24)17-5-3-4-15(12-17)18(22)23;1-18(2,3)13-7-9-14(10-8-13)19-17(23)20-15-6-4-5-12(11-15)16(21)22;2*1-23-15-7-5-13(6-8-15)18-9-10-19(17(18)22)14-4-2-3-12(11-14)16(20)21/h3-10,12H,11H2,1-2H3,(H,23,24);3-9,12-13H,10-11H2,1-2H3,(H,22,23);3-8,11-13H,9-10H2,1-2H3,(H,22,23);3-9,12-13H,10-11H2,1-2H3,(H,22,23);2*3-13H,1-2H3,(H,22,23);4-11H,1-3H3,(H,21,22)(H2,19,20,23);2*2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyUZCZHDDKZPGWKN-UHFFFAOYSA-N
MW2941.32 g/mol
LogP32.95
Rot. Bonds37

About 3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid

3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid (PubChem CID 161234013) has the molecular formula C166H166N18O31S and a molecular weight of 2941.32 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid
PubChem CID161234013
Molecular FormulaC166H166N18O31S
Molecular Weight2941.32 g/mol
Exact Mass2939.17
IUPAC Name3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1.CC(C)Oc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.CC(C)Oc1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1.CC(C)c1ccc(-n2ccn(-c3cccc(C(=O)O)c3)c2=O)cc1.CC(C)c1ccc(-n2ccn(-c3cccc(C(=O)O)c3)c2=S)cc1.CC(C)c1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1.CC(C)c1cccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)c1.COc1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1.COc1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C19H18N2O5.C19H20N2O4.2C19H20N2O3.C19H18N2O3.C19H18N2O2S.C18H20N2O3.2C17H16N2O4/c1-12(2)26-16-8-6-14(7-9-16)20-11-17(22)21(19(20)25)15-5-3-4-13(10-15)18(23)24;1-13(2)25-17-8-6-15(7-9-17)20-10-11-21(19(20)24)16-5-3-4-14(12-16)18(22)23;1-13(2)14-5-3-7-16(11-14)20-9-10-21(19(20)24)17-8-4-6-15(12-17)18(22)23;3*1-13(2)14-6-8-16(9-7-14)20-10-11-21(19(20)24)17-5-3-4-15(12-17)18(22)23;1-18(2,3)13-7-9-14(10-8-13)19-17(23)20-15-6-4-5-12(11-15)16(21)22;2*1-23-15-7-5-13(6-8-15)18-9-10-19(17(18)22)14-4-2-3-12(11-14)16(20)21/h3-10,12H,11H2,1-2H3,(H,23,24);3-9,12-13H,10-11H2,1-2H3,(H,22,23);3-8,11-13H,9-10H2,1-2H3,(H,22,23);3-9,12-13H,10-11H2,1-2H3,(H,22,23);2*3-13H,1-2H3,(H,22,23);4-11H,1-3H3,(H,21,22)(H2,19,20,23);2*2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyUZCZHDDKZPGWKN-UHFFFAOYSA-N
XLogP32.95
TPSA608.91 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds37
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002941.32
LogP ≤ 532.95
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid (CID 161234013) is 3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid is CC(C)(C)c1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1.CC(C)Oc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.CC(C)Oc1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1.CC(C)c1ccc(-n2ccn(-c3cccc(C(=O)O)c3)c2=O)cc1.CC(C)c1ccc(-n2ccn(-c3cccc(C(=O)O)c3)c2=S)cc1.CC(C)c1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1.CC(C)c1cccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)c1.COc1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1.COc1ccc(N2CCN(c3cccc(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid?
The InChIKey is UZCZHDDKZPGWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5.C19H20N2O4.2C19H20N2O3.C19H18N2O3.C19H18N2O2S.C18H20N2O3.2C17H16N2O4/c1-12(2)26-16-8-6-14(7-9-16)20-11-17(22)21(19(20)25)15-5-3-4-13(10-15)18(23)24;1-13(2)25-17-8-6-15(7-9-17)20-10-11-21(19(20)24)16-5-3-4-14(12-16)18(22)23;1-13(2)14-5-3-7-16(11-14)20-9-10-21(19(20)24)17-8-4-6-15(12-17)18(22)23;3*1-13(2)14-6-8-16(9-7-14)20-10-11-21(19(20)24)17-5-3-4-15(12-17)18(22)23;1-18(2,3)13-7-9-14(10-8-13)19-17(23)20-15-6-4-5-12(11-15)16(21)22;2*1-23-15-7-5-13(6-8-15)18-9-10-19(17(18)22)14-4-2-3-12(11-14)16(20)21/h3-10,12H,11H2,1-2H3,(H,23,24);3-9,12-13H,10-11H2,1-2H3,(H,22,23);3-8,11-13H,9-10H2,1-2H3,(H,22,23);3-9,12-13H,10-11H2,1-2H3,(H,22,23);2*3-13H,1-2H3,(H,22,23);4-11H,1-3H3,(H,21,22)(H2,19,20,23);2*2-8,11H,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid?
3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid has a molecular weight of 2941.32 g/mol, XLogP of 32.95, 37 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)carbamoylamino]benzoic acid;3-[2,5-dioxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;bis(3-[3-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]benzoic acid);3-[2-oxo-3-(4-propan-2-yloxyphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(3-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazolidin-1-yl]benzoic acid;3-[2-oxo-3-(4-propan-2-ylphenyl)imidazol-1-yl]benzoic acid;3-[3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazol-1-yl]benzoic acid is sourced from PubChem (CID 161234013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).