ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate

C103H101Cl2FN6O16 — CID 158597312

IUPACethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccnc(OCc3ccc(Cl)cc3)c1)N1CCCCC1)c(O)c1ccccc12.CCOC(=O)c1c(C)oc2c1c(C(c1ccnc(OCc3ccc(F)c(Cl)c3)c1)N1CCCCC1)c(O)c1ccccc12.CCOC(=O)c1c(C)oc2c1c(C(c1ccnc(OCc3cccc(OC)c3)c1)N1CCCCC1)c(O)c1ccccc12
InChIInChI=1S/C35H36N2O6.C34H32ClFN2O5.C34H33ClN2O5/c1-4-41-35(39)29-22(2)43-34-27-14-7-6-13-26(27)33(38)31(30(29)34)32(37-17-8-5-9-18-37)24-15-16-36-28(20-24)42-21-23-11-10-12-25(19-23)40-3;1-3-41-34(40)28-20(2)43-33-24-10-6-5-9-23(24)32(39)30(29(28)33)31(38-15-7-4-8-16-38)22-13-14-37-27(18-22)42-19-21-11-12-26(36)25(35)17-21;1-3-40-34(39)28-21(2)42-33-26-10-6-5-9-25(26)32(38)30(29(28)33)31(37-17-7-4-8-18-37)23-15-16-36-27(19-23)41-20-22-11-13-24(35)14-12-22/h6-7,10-16,19-20,32,38H,4-5,8-9,17-18,21H2,1-3H3;5-6,9-14,17-18,31,39H,3-4,7-8,15-16,19H2,1-2H3;5-6,9-16,19,31,38H,3-4,7-8,17-18,20H2,1-2H3
InChIKeyHVERATCCHIONIG-UHFFFAOYSA-N
MW1768.87 g/mol
LogP23.43
Rot. Bonds25

About ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate

ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 158597312) has the molecular formula C103H101Cl2FN6O16 and a molecular weight of 1768.87 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID158597312
Molecular FormulaC103H101Cl2FN6O16
Molecular Weight1768.87 g/mol
Exact Mass1766.66
IUPAC Nameethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccnc(OCc3ccc(Cl)cc3)c1)N1CCCCC1)c(O)c1ccccc12.CCOC(=O)c1c(C)oc2c1c(C(c1ccnc(OCc3ccc(F)c(Cl)c3)c1)N1CCCCC1)c(O)c1ccccc12.CCOC(=O)c1c(C)oc2c1c(C(c1ccnc(OCc3cccc(OC)c3)c1)N1CCCCC1)c(O)c1ccccc12
InChIInChI=1S/C35H36N2O6.C34H32ClFN2O5.C34H33ClN2O5/c1-4-41-35(39)29-22(2)43-34-27-14-7-6-13-26(27)33(38)31(30(29)34)32(37-17-8-5-9-18-37)24-15-16-36-28(20-24)42-21-23-11-10-12-25(19-23)40-3;1-3-41-34(40)28-20(2)43-33-24-10-6-5-9-23(24)32(39)30(29(28)33)31(38-15-7-4-8-16-38)22-13-14-37-27(18-22)42-19-21-11-12-26(36)25(35)17-21;1-3-40-34(39)28-21(2)42-33-26-10-6-5-9-25(26)32(38)30(29(28)33)31(37-17-7-4-8-18-37)23-15-16-36-27(19-23)41-20-22-11-13-24(35)14-12-22/h6-7,10-16,19-20,32,38H,4-5,8-9,17-18,21H2,1-3H3;5-6,9-14,17-18,31,39H,3-4,7-8,15-16,19H2,1-2H3;5-6,9-16,19,31,38H,3-4,7-8,17-18,20H2,1-2H3
InChIKeyHVERATCCHIONIG-UHFFFAOYSA-N
XLogP23.43
TPSA264.32 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001768.87
LogP ≤ 523.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 158597312) is ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C(c1ccnc(OCc3ccc(Cl)cc3)c1)N1CCCCC1)c(O)c1ccccc12.CCOC(=O)c1c(C)oc2c1c(C(c1ccnc(OCc3ccc(F)c(Cl)c3)c1)N1CCCCC1)c(O)c1ccccc12.CCOC(=O)c1c(C)oc2c1c(C(c1ccnc(OCc3cccc(OC)c3)c1)N1CCCCC1)c(O)c1ccccc12.
What is the InChIKey of ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is HVERATCCHIONIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O6.C34H32ClFN2O5.C34H33ClN2O5/c1-4-41-35(39)29-22(2)43-34-27-14-7-6-13-26(27)33(38)31(30(29)34)32(37-17-8-5-9-18-37)24-15-16-36-28(20-24)42-21-23-11-10-12-25(19-23)40-3;1-3-41-34(40)28-20(2)43-33-24-10-6-5-9-23(24)32(39)30(29(28)33)31(38-15-7-4-8-16-38)22-13-14-37-27(18-22)42-19-21-11-12-26(36)25(35)17-21;1-3-40-34(39)28-21(2)42-33-26-10-6-5-9-25(26)32(38)30(29(28)33)31(37-17-7-4-8-18-37)23-15-16-36-27(19-23)41-20-22-11-13-24(35)14-12-22/h6-7,10-16,19-20,32,38H,4-5,8-9,17-18,21H2,1-3H3;5-6,9-14,17-18,31,39H,3-4,7-8,15-16,19H2,1-2H3;5-6,9-16,19,31,38H,3-4,7-8,17-18,20H2,1-2H3.
What are the key properties of ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 1768.87 g/mol, XLogP of 23.43, 25 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 158597312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).