2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione

C131H106F2N18O21 — CID 157287298

IUPAC2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione
SMILESCC(C)(O)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCC(CC)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCCc1nc2c(n1C)C(=O)C(=O)c1ccccc1-2.CN1CCN(c2nc3c([nH]2)C(=O)C(=O)c2ccccc2-3)CC1.Cn1c(COc2ccc(F)cc2)nc2c1C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(C3CCCO3)nc2-c2ccccc21.O=C1C(=O)c2[nH]c(COc3ccc(F)cc3)nc2-c2ccccc21.O=C1C(=O)c2[nH]c(COc3ccccc3)nc2-c2ccccc21
InChIInChI=1S/C19H13FN2O3.C18H11FN2O3.C18H12N2O3.C16H16N4O2.C16H16N2O2.C15H12N2O3.C15H14N2O2.C14H12N2O3/c1-22-15(10-25-12-8-6-11(20)7-9-12)21-16-13-4-2-3-5-14(13)18(23)19(24)17(16)22;19-10-5-7-11(8-6-10)24-9-14-20-15-12-3-1-2-4-13(12)17(22)18(23)16(15)21-14;21-17-13-9-5-4-8-12(13)15-16(18(17)22)20-14(19-15)10-23-11-6-2-1-3-7-11;1-19-6-8-20(9-7-19)16-17-12-10-4-2-3-5-11(10)14(21)15(22)13(12)18-16;1-3-9(4-2)16-17-12-10-7-5-6-8-11(10)14(19)15(20)13(12)18-16;18-13-9-5-2-1-4-8(9)11-12(14(13)19)17-15(16-11)10-6-3-7-20-10;1-3-6-11-16-12-9-7-4-5-8-10(9)14(18)15(19)13(12)17(11)2;1-14(2,19)13-15-9-7-5-3-4-6-8(7)11(17)12(18)10(9)16-13/h2-9H,10H2,1H3;1-8H,9H2,(H,20,21);1-9H,10H2,(H,19,20);2-5H,6-9H2,1H3,(H,17,18);5-9H,3-4H2,1-2H3,(H,17,18);1-2,4-5,10H,3,6-7H2,(H,16,17);4-5,7-8H,3,6H2,1-2H3;3-6,19H,1-2H3,(H,15,16)
InChIKeyBAJQBWRYMIFXEH-UHFFFAOYSA-N
MW2306.39 g/mol
LogP20.37
Rot. Bonds17

About 2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione

2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione (PubChem CID 157287298) has the molecular formula C131H106F2N18O21 and a molecular weight of 2306.39 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione
PubChem CID157287298
Molecular FormulaC131H106F2N18O21
Molecular Weight2306.39 g/mol
Exact Mass2304.77
IUPAC Name2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione
SMILESCC(C)(O)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCC(CC)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCCc1nc2c(n1C)C(=O)C(=O)c1ccccc1-2.CN1CCN(c2nc3c([nH]2)C(=O)C(=O)c2ccccc2-3)CC1.Cn1c(COc2ccc(F)cc2)nc2c1C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(C3CCCO3)nc2-c2ccccc21.O=C1C(=O)c2[nH]c(COc3ccc(F)cc3)nc2-c2ccccc21.O=C1C(=O)c2[nH]c(COc3ccccc3)nc2-c2ccccc21
InChIInChI=1S/C19H13FN2O3.C18H11FN2O3.C18H12N2O3.C16H16N4O2.C16H16N2O2.C15H12N2O3.C15H14N2O2.C14H12N2O3/c1-22-15(10-25-12-8-6-11(20)7-9-12)21-16-13-4-2-3-5-14(13)18(23)19(24)17(16)22;19-10-5-7-11(8-6-10)24-9-14-20-15-12-3-1-2-4-13(12)17(22)18(23)16(15)21-14;21-17-13-9-5-4-8-12(13)15-16(18(17)22)20-14(19-15)10-23-11-6-2-1-3-7-11;1-19-6-8-20(9-7-19)16-17-12-10-4-2-3-5-11(10)14(21)15(22)13(12)18-16;1-3-9(4-2)16-17-12-10-7-5-6-8-11(10)14(19)15(20)13(12)18-16;18-13-9-5-2-1-4-8(9)11-12(14(13)19)17-15(16-11)10-6-3-7-20-10;1-3-6-11-16-12-9-7-4-5-8-10(9)14(18)15(19)13(12)17(11)2;1-14(2,19)13-15-9-7-5-3-4-6-8(7)11(17)12(18)10(9)16-13/h2-9H,10H2,1H3;1-8H,9H2,(H,20,21);1-9H,10H2,(H,19,20);2-5H,6-9H2,1H3,(H,17,18);5-9H,3-4H2,1-2H3,(H,17,18);1-2,4-5,10H,3,6-7H2,(H,16,17);4-5,7-8H,3,6H2,1-2H3;3-6,19H,1-2H3,(H,15,16)
InChIKeyBAJQBWRYMIFXEH-UHFFFAOYSA-N
XLogP20.37
TPSA544.47 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds17
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002306.39
LogP ≤ 520.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

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 2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione (CID 157287298) is 2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione is CC(C)(O)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCC(CC)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2.CCCc1nc2c(n1C)C(=O)C(=O)c1ccccc1-2.CN1CCN(c2nc3c([nH]2)C(=O)C(=O)c2ccccc2-3)CC1.Cn1c(COc2ccc(F)cc2)nc2c1C(=O)C(=O)c1ccccc1-2.O=C1C(=O)c2[nH]c(C3CCCO3)nc2-c2ccccc21.O=C1C(=O)c2[nH]c(COc3ccc(F)cc3)nc2-c2ccccc21.O=C1C(=O)c2[nH]c(COc3ccccc3)nc2-c2ccccc21.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione?
The InChIKey is BAJQBWRYMIFXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O3.C18H11FN2O3.C18H12N2O3.C16H16N4O2.C16H16N2O2.C15H12N2O3.C15H14N2O2.C14H12N2O3/c1-22-15(10-25-12-8-6-11(20)7-9-12)21-16-13-4-2-3-5-14(13)18(23)19(24)17(16)22;19-10-5-7-11(8-6-10)24-9-14-20-15-12-3-1-2-4-13(12)17(22)18(23)16(15)21-14;21-17-13-9-5-4-8-12(13)15-16(18(17)22)20-14(19-15)10-23-11-6-2-1-3-7-11;1-19-6-8-20(9-7-19)16-17-12-10-4-2-3-5-11(10)14(21)15(22)13(12)18-16;1-3-9(4-2)16-17-12-10-7-5-6-8-11(10)14(19)15(20)13(12)18-16;18-13-9-5-2-1-4-8(9)11-12(14(13)19)17-15(16-11)10-6-3-7-20-10;1-3-6-11-16-12-9-7-4-5-8-10(9)14(18)15(19)13(12)17(11)2;1-14(2,19)13-15-9-7-5-3-4-6-8(7)11(17)12(18)10(9)16-13/h2-9H,10H2,1H3;1-8H,9H2,(H,20,21);1-9H,10H2,(H,19,20);2-5H,6-9H2,1H3,(H,17,18);5-9H,3-4H2,1-2H3,(H,17,18);1-2,4-5,10H,3,6-7H2,(H,16,17);4-5,7-8H,3,6H2,1-2H3;3-6,19H,1-2H3,(H,15,16).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione?
2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione has a molecular weight of 2306.39 g/mol, XLogP of 20.37, 17 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-3H-benzo[e]benzimidazole-4,5-dione;2-[(4-fluorophenoxy)methyl]-3-methylbenzo[e]benzimidazole-4,5-dione;2-(2-hydroxypropan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-(4-methylpiperazin-1-yl)-3H-benzo[e]benzimidazole-4,5-dione;3-methyl-2-propylbenzo[e]benzimidazole-4,5-dione;2-(oxolan-2-yl)-3H-benzo[e]benzimidazole-4,5-dione;2-pentan-3-yl-3H-benzo[e]benzimidazole-4,5-dione;2-(phenoxymethyl)-3H-benzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 157287298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).