benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione

C112H88ClF2N13O13 — CID 157338844

IUPACbenzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione
SMILESCC(C)(C)c1nc2c(n1Cc1ccccc1)C(=O)C(=O)c1cccnc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(CCc3ccc(F)cc3)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(Cl)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.Cc1cc(F)ccc1OCc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(CCc3ccccc3)nc2-c2ccccc21.c1ccccc1
InChIInChI=1S/C21H17FN2O2.C21H19N3O2.C19H13FN2O3.C19H14N2O2.C13H9ClN2O2.C13H10N2O2.C6H6/c1-2-17-23-18-15-10-7-13(4-3-12-5-8-14(22)9-6-12)11-16(15)20(25)21(26)19(18)24-17;1-21(2,3)20-23-16-15-14(10-7-11-22-15)18(25)19(26)17(16)24(20)12-13-8-5-4-6-9-13;1-10-8-11(20)6-7-14(10)25-9-15-21-16-12-4-2-3-5-13(12)18(23)19(24)17(16)22-15;22-18-14-9-5-4-8-13(14)16-17(19(18)23)21-15(20-16)11-10-12-6-2-1-3-7-12;1-2-9-15-10-7-4-3-6(14)5-8(7)12(17)13(18)11(10)16-9;1-2-9-14-10-7-5-3-4-6-8(7)12(16)13(17)11(10)15-9;1-2-4-6-5-3-1/h5-11H,2-4H2,1H3,(H,23,24);4-11H,12H2,1-3H3;2-8H,9H2,1H3,(H,21,22);1-9H,10-11H2,(H,20,21);3-5H,2H2,1H3,(H,15,16);3-6H,2H2,1H3,(H,14,15);1-6H
InChIKeyBGDUVDRKHGNUAW-UHFFFAOYSA-N
MW1897.46 g/mol
LogP20.71
Rot. Bonds14

About benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione

benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione (PubChem CID 157338844) has the molecular formula C112H88ClF2N13O13 and a molecular weight of 1897.46 g/mol. Its IUPAC name is benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Namebenzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione
PubChem CID157338844
Molecular FormulaC112H88ClF2N13O13
Molecular Weight1897.46 g/mol
Exact Mass1895.63
IUPAC Namebenzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione
SMILESCC(C)(C)c1nc2c(n1Cc1ccccc1)C(=O)C(=O)c1cccnc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(CCc3ccc(F)cc3)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(Cl)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.Cc1cc(F)ccc1OCc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(CCc3ccccc3)nc2-c2ccccc21.c1ccccc1
InChIInChI=1S/C21H17FN2O2.C21H19N3O2.C19H13FN2O3.C19H14N2O2.C13H9ClN2O2.C13H10N2O2.C6H6/c1-2-17-23-18-15-10-7-13(4-3-12-5-8-14(22)9-6-12)11-16(15)20(25)21(26)19(18)24-17;1-21(2,3)20-23-16-15-14(10-7-11-22-15)18(25)19(26)17(16)24(20)12-13-8-5-4-6-9-13;1-10-8-11(20)6-7-14(10)25-9-15-21-16-12-4-2-3-5-13(12)18(23)19(24)17(16)22-15;22-18-14-9-5-4-8-13(14)16-17(19(18)23)21-15(20-16)11-10-12-6-2-1-3-7-12;1-2-9-15-10-7-4-3-6(14)5-8(7)12(17)13(18)11(10)16-9;1-2-9-14-10-7-5-3-4-6-8(7)12(16)13(17)11(10)15-9;1-2-4-6-5-3-1/h5-11H,2-4H2,1H3,(H,23,24);4-11H,12H2,1-3H3;2-8H,9H2,1H3,(H,21,22);1-9H,10-11H2,(H,20,21);3-5H,2H2,1H3,(H,15,16);3-6H,2H2,1H3,(H,14,15);1-6H
InChIKeyBGDUVDRKHGNUAW-UHFFFAOYSA-N
XLogP20.71
TPSA388.18 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001897.46
LogP ≤ 520.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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'}

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Frequently Asked Questions

What is the IUPAC name of benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione?
The IUPAC name of benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione (CID 157338844) is benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione?
The canonical SMILES for benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione is CC(C)(C)c1nc2c(n1Cc1ccccc1)C(=O)C(=O)c1cccnc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(CCc3ccc(F)cc3)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1cc(Cl)ccc1-2.CCc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.Cc1cc(F)ccc1OCc1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(CCc3ccccc3)nc2-c2ccccc21.c1ccccc1.
What is the InChIKey of benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione?
The InChIKey is BGDUVDRKHGNUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2.C21H19N3O2.C19H13FN2O3.C19H14N2O2.C13H9ClN2O2.C13H10N2O2.C6H6/c1-2-17-23-18-15-10-7-13(4-3-12-5-8-14(22)9-6-12)11-16(15)20(25)21(26)19(18)24-17;1-21(2,3)20-23-16-15-14(10-7-11-22-15)18(25)19(26)17(16)24(20)12-13-8-5-4-6-9-13;1-10-8-11(20)6-7-14(10)25-9-15-21-16-12-4-2-3-5-13(12)18(23)19(24)17(16)22-15;22-18-14-9-5-4-8-13(14)16-17(19(18)23)21-15(20-16)11-10-12-6-2-1-3-7-12;1-2-9-15-10-7-4-3-6(14)5-8(7)12(17)13(18)11(10)16-9;1-2-9-14-10-7-5-3-4-6-8(7)12(16)13(17)11(10)15-9;1-2-4-6-5-3-1/h5-11H,2-4H2,1H3,(H,23,24);4-11H,12H2,1-3H3;2-8H,9H2,1H3,(H,21,22);1-9H,10-11H2,(H,20,21);3-5H,2H2,1H3,(H,15,16);3-6H,2H2,1H3,(H,14,15);1-6H.
What are the key properties of benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione?
benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione has a molecular weight of 1897.46 g/mol, XLogP of 20.71, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-benzyl-2-tert-butylimidazo[4,5-h]quinoline-4,5-dione;7-chloro-2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-3H-benzo[e]benzimidazole-4,5-dione;2-ethyl-7-[2-(4-fluorophenyl)ethyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluoro-2-methylphenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-(2-phenylethyl)-3H-benzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 157338844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).