ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate

C144H132F2N8O18 — CID 159007060

IUPACethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3oc4ccc(-c5ccccc5)cc4c3C)cn2)CC1.COC(=O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6ccccc6)cc5c4C)cc3)CC2)c1.Cc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)c(F)c2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2cc(-c3ccccc3)ccc12
InChIInChI=1S/C37H35N3O5.C37H35NO5.C36H32FNO5.C34H30FN3O3/c1-3-44-37(43)30-12-8-7-11-29(30)23-35(42)40-19-17-39(18-20-40)34-16-13-26(24-38-34)21-32(41)36-25(2)31-22-28(14-15-33(31)45-36)27-9-5-4-6-10-27;1-25-33-23-29(28-7-4-3-5-8-28)13-16-35(33)43-36(25)34(39)21-26-11-14-31(15-12-26)38-19-17-27(18-20-38)24-42-32-10-6-9-30(22-32)37(40)41-2;1-23-30-21-27(26-6-3-2-4-7-26)11-13-34(30)43-35(23)33(39)19-25-10-12-32(31(37)18-25)38-16-14-24(15-17-38)22-42-29-9-5-8-28(20-29)36(40)41;1-23-28-13-12-26(25-7-3-2-4-8-25)20-31(28)41-34(23)30(39)19-24-11-14-32(36-22-24)37-15-17-38(18-16-37)33(40)21-27-9-5-6-10-29(27)35/h4-16,22,24H,3,17-21,23H2,1-2H3;3-16,22-23,27H,17-21,24H2,1-2H3;2-13,18,20-21,24H,14-17,19,22H2,1H3,(H,40,41);2-14,20,22H,15-19,21H2,1H3
InChIKeyJSAZONCQODWTPO-UHFFFAOYSA-N
MW2300.67 g/mol
LogP28.44
Rot. Bonds34

About ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate

ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate (PubChem CID 159007060) has the molecular formula C144H132F2N8O18 and a molecular weight of 2300.67 g/mol. Its IUPAC name is ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate
PubChem CID159007060
Molecular FormulaC144H132F2N8O18
Molecular Weight2300.67 g/mol
Exact Mass2298.96
IUPAC Nameethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3oc4ccc(-c5ccccc5)cc4c3C)cn2)CC1.COC(=O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6ccccc6)cc5c4C)cc3)CC2)c1.Cc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)c(F)c2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2cc(-c3ccccc3)ccc12
InChIInChI=1S/C37H35N3O5.C37H35NO5.C36H32FNO5.C34H30FN3O3/c1-3-44-37(43)30-12-8-7-11-29(30)23-35(42)40-19-17-39(18-20-40)34-16-13-26(24-38-34)21-32(41)36-25(2)31-22-28(14-15-33(31)45-36)27-9-5-4-6-10-27;1-25-33-23-29(28-7-4-3-5-8-28)13-16-35(33)43-36(25)34(39)21-26-11-14-31(15-12-26)38-19-17-27(18-20-38)24-42-32-10-6-9-30(22-32)37(40)41-2;1-23-30-21-27(26-6-3-2-4-7-26)11-13-34(30)43-35(23)33(39)19-25-10-12-32(31(37)18-25)38-16-14-24(15-17-38)22-42-29-9-5-8-28(20-29)36(40)41;1-23-28-13-12-26(25-7-3-2-4-8-25)20-31(28)41-34(23)30(39)19-24-11-14-32(36-22-24)37-15-17-38(18-16-37)33(40)21-27-9-5-6-10-29(27)35/h4-16,22,24H,3,17-21,23H2,1-2H3;3-16,22-23,27H,17-21,24H2,1-2H3;2-13,18,20-21,24H,14-17,19,22H2,1H3,(H,40,41);2-14,20,22H,15-19,21H2,1H3
InChIKeyJSAZONCQODWTPO-UHFFFAOYSA-N
XLogP28.44
TPSA308.56 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002300.67
LogP ≤ 528.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate?
The IUPAC name of ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate (CID 159007060) is ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate?
The canonical SMILES for ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate is CCOC(=O)c1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)c3oc4ccc(-c5ccccc5)cc4c3C)cn2)CC1.COC(=O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6ccccc6)cc5c4C)cc3)CC2)c1.Cc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)c(F)c2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2cc(-c3ccccc3)ccc12.
What is the InChIKey of ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate?
The InChIKey is JSAZONCQODWTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O5.C37H35NO5.C36H32FNO5.C34H30FN3O3/c1-3-44-37(43)30-12-8-7-11-29(30)23-35(42)40-19-17-39(18-20-40)34-16-13-26(24-38-34)21-32(41)36-25(2)31-22-28(14-15-33(31)45-36)27-9-5-4-6-10-27;1-25-33-23-29(28-7-4-3-5-8-28)13-16-35(33)43-36(25)34(39)21-26-11-14-31(15-12-26)38-19-17-27(18-20-38)24-42-32-10-6-9-30(22-32)37(40)41-2;1-23-30-21-27(26-6-3-2-4-7-26)11-13-34(30)43-35(23)33(39)19-25-10-12-32(31(37)18-25)38-16-14-24(15-17-38)22-42-29-9-5-8-28(20-29)36(40)41;1-23-28-13-12-26(25-7-3-2-4-8-25)20-31(28)41-34(23)30(39)19-24-11-14-32(36-22-24)37-15-17-38(18-16-37)33(40)21-27-9-5-6-10-29(27)35/h4-16,22,24H,3,17-21,23H2,1-2H3;3-16,22-23,27H,17-21,24H2,1-2H3;2-13,18,20-21,24H,14-17,19,22H2,1H3,(H,40,41);2-14,20,22H,15-19,21H2,1H3.
What are the key properties of ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate?
ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate has a molecular weight of 2300.67 g/mol, XLogP of 28.44, 34 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoate;3-[[1-[2-fluoro-4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoic acid;2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-6-phenyl-1-benzofuran-2-yl)ethanone;methyl 3-[[1-[4-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 159007060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).