bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione

C123H104ClFN12O17 — CID 158467951

IUPACbis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c(n1C(=O)OCc1ccccc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1C(=O)OCc1ccccc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1C)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1ccc(F)cc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1cccc(Cl)c1)C(=O)C(=O)c1ccccc1-2.COc1ccc(Cn2c(C(C)C)nc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/2C22H18N2O4.C22H20N2O3.C21H17ClN2O2.C21H17FN2O2.C15H14N2O2/c2*1-13(2)21-23-17-15-10-6-7-11-16(15)19(25)20(26)18(17)24(21)22(27)28-12-14-8-4-3-5-9-14;1-13(2)22-23-18-16-6-4-5-7-17(16)20(25)21(26)19(18)24(22)12-14-8-10-15(27-3)11-9-14;1-12(2)21-23-17-15-8-3-4-9-16(15)19(25)20(26)18(17)24(21)11-13-6-5-7-14(22)10-13;1-12(2)21-23-17-15-5-3-4-6-16(15)19(25)20(26)18(17)24(21)11-13-7-9-14(22)10-8-13;1-8(2)15-16-11-9-6-4-5-7-10(9)13(18)14(19)12(11)17(15)3/h2*3-11,13H,12H2,1-2H3;4-11,13H,12H2,1-3H3;2*3-10,12H,11H2,1-2H3;4-8H,1-3H3
InChIKeyHFZLJAHMQVYQEJ-UHFFFAOYSA-N
MW2076.70 g/mol
LogP24.17
Rot. Bonds17

About bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione

bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione (PubChem CID 158467951) has the molecular formula C123H104ClFN12O17 and a molecular weight of 2076.70 g/mol. Its IUPAC name is bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Namebis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
PubChem CID158467951
Molecular FormulaC123H104ClFN12O17
Molecular Weight2076.70 g/mol
Exact Mass2074.73
IUPAC Namebis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c(n1C(=O)OCc1ccccc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1C(=O)OCc1ccccc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1C)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1ccc(F)cc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1cccc(Cl)c1)C(=O)C(=O)c1ccccc1-2.COc1ccc(Cn2c(C(C)C)nc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/2C22H18N2O4.C22H20N2O3.C21H17ClN2O2.C21H17FN2O2.C15H14N2O2/c2*1-13(2)21-23-17-15-10-6-7-11-16(15)19(25)20(26)18(17)24(21)22(27)28-12-14-8-4-3-5-9-14;1-13(2)22-23-18-16-6-4-5-7-17(16)20(25)21(26)19(18)24(22)12-14-8-10-15(27-3)11-9-14;1-12(2)21-23-17-15-8-3-4-9-16(15)19(25)20(26)18(17)24(21)11-13-6-5-7-14(22)10-13;1-12(2)21-23-17-15-5-3-4-6-16(15)19(25)20(26)18(17)24(21)11-13-7-9-14(22)10-8-13;1-8(2)15-16-11-9-6-4-5-7-10(9)13(18)14(19)12(11)17(15)3/h2*3-11,13H,12H2,1-2H3;4-11,13H,12H2,1-3H3;2*3-10,12H,11H2,1-2H3;4-8H,1-3H3
InChIKeyHFZLJAHMQVYQEJ-UHFFFAOYSA-N
XLogP24.17
TPSA373.59 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.70
LogP ≤ 524.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The IUPAC name of bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione (CID 158467951) is bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The canonical SMILES for bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione is CC(C)c1nc2c(n1C(=O)OCc1ccccc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1C(=O)OCc1ccccc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1C)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1ccc(F)cc1)C(=O)C(=O)c1ccccc1-2.CC(C)c1nc2c(n1Cc1cccc(Cl)c1)C(=O)C(=O)c1ccccc1-2.COc1ccc(Cn2c(C(C)C)nc3c2C(=O)C(=O)c2ccccc2-3)cc1.
What is the InChIKey of bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The InChIKey is HFZLJAHMQVYQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18N2O4.C22H20N2O3.C21H17ClN2O2.C21H17FN2O2.C15H14N2O2/c2*1-13(2)21-23-17-15-10-6-7-11-16(15)19(25)20(26)18(17)24(21)22(27)28-12-14-8-4-3-5-9-14;1-13(2)22-23-18-16-6-4-5-7-17(16)20(25)21(26)19(18)24(22)12-14-8-10-15(27-3)11-9-14;1-12(2)21-23-17-15-8-3-4-9-16(15)19(25)20(26)18(17)24(21)11-13-6-5-7-14(22)10-13;1-12(2)21-23-17-15-5-3-4-6-16(15)19(25)20(26)18(17)24(21)11-13-7-9-14(22)10-8-13;1-8(2)15-16-11-9-6-4-5-7-10(9)13(18)14(19)12(11)17(15)3/h2*3-11,13H,12H2,1-2H3;4-11,13H,12H2,1-3H3;2*3-10,12H,11H2,1-2H3;4-8H,1-3H3.
What are the key properties of bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione has a molecular weight of 2076.70 g/mol, XLogP of 24.17, 17 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl 4,5-dioxo-2-propan-2-ylbenzo[e]benzimidazole-3-carboxylate);3-[(3-chlorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-[(4-methoxyphenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;3-methyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 158467951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).