4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C144H146F12N11O23+ — CID 158791514

About 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 158791514) has the molecular formula C144H146F12N11O23+ and a molecular weight of 2626.78 g/mol. Its IUPAC name is 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• PubChem CID: 158791514
• Molecular Formula: C144H146F12N11O23+
• Molecular Weight: 2626.78 g/mol
• Exact Mass: 2625.04
• IUPAC Name: 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• SMILES: CCOc1cc(CC2CCC3(CC2)C[N+](c2ccc(C(=O)O)cc2)=CO3)cc(OCC)c1-c1ccc(F)cc1.CCOc1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c(-c2ccc(F)c(F)c2F)cn1.CCOc1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)cc(OCC)c1OCC(F)(F)F.CCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)n1.CCOc1ccc(-c2ccc(F)cc2F)c(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c1
• InChI: InChI=1S/C32H34FNO5.C29H28F2N2O4.2C28H26F3N3O4.C27H31F3N2O6/c1-3-37-28-18-23(19-29(38-4-2)30(28)24-5-9-26(33)10-6-24)17-22-13-15-32(16-14-22)20-34(21-39-32)27-11-7-25(8-12-27)31(35)36;1-2-36-23-8-10-24(25-9-7-22(30)16-26(25)31)21(15-23)18-33-13-11-29(12-14-33)17-27(32-37-29)19-3-5-20(6-4-19)28(34)35;1-2-37-24-10-8-19(20-7-9-21(29)26(31)25(20)30)23(32-24)16-34-13-11-28(12-14-34)15-22(33-38-28)17-3-5-18(6-4-17)27(35)36;1-2-37-24-13-19(21(15-32-24)20-7-8-22(29)26(31)25(20)30)16-34-11-9-28(10-12-34)14-23(33-38-28)17-3-5-18(6-4-17)27(35)36;1-3-35-22-13-18(14-23(36-4-2)24(22)37-17-27(28,29)30)16-32-11-9-26(10-12-32)15-21(31-38-26)19-5-7-20(8-6-19)25(33)34/h5-12,18-19,21-22H,3-4,13-17,20H2,1-2H3;3-10,15-16H,2,11-14,17-18H2,1H3,(H,34,35);3-10H,2,11-16H2,1H3,(H,35,36);3-8,13,15H,2,9-12,14,16H2,1H3,(H,35,36);5-8,13-14H,3-4,9-12,15-17H2,1-2H3,(H,33,34)/p+1
• InChIKey: GNUYRBYMSQVZKA-UHFFFAOYSA-O
• XLogP: 28.88
• TPSA: 397.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2626.78
LogP ≤ 5	28.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The IUPAC name of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 158791514) is 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is CCOc1cc(CC2CCC3(CC2)C[N+](c2ccc(C(=O)O)cc2)=CO3)cc(OCC)c1-c1ccc(F)cc1.CCOc1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c(-c2ccc(F)c(F)c2F)cn1.CCOc1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)cc(OCC)c1OCC(F)(F)F.CCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)n1.CCOc1ccc(-c2ccc(F)cc2F)c(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c1.

What is the InChIKey of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The InChIKey is GNUYRBYMSQVZKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34FNO5.C29H28F2N2O4.2C28H26F3N3O4.C27H31F3N2O6/c1-3-37-28-18-23(19-29(38-4-2)30(28)24-5-9-26(33)10-6-24)17-22-13-15-32(16-14-22)20-34(21-39-32)27-11-7-25(8-12-27)31(35)36;1-2-36-23-8-10-24(25-9-7-22(30)16-26(25)31)21(15-23)18-33-13-11-29(12-14-33)17-27(32-37-29)19-3-5-20(6-4-19)28(34)35;1-2-37-24-10-8-19(20-7-9-21(29)26(31)25(20)30)23(32-24)16-34-13-11-28(12-14-34)15-22(33-38-28)17-3-5-18(6-4-17)27(35)36;1-2-37-24-13-19(21(15-32-24)20-7-8-22(29)26(31)25(20)30)16-34-11-9-28(10-12-34)14-23(33-38-28)17-3-5-18(6-4-17)27(35)36;1-3-35-22-13-18(14-23(36-4-2)24(22)37-17-27(28,29)30)16-32-11-9-26(10-12-32)15-21(31-38-26)19-5-7-20(8-6-19)25(33)34/h5-12,18-19,21-22H,3-4,13-17,20H2,1-2H3;3-10,15-16H,2,11-14,17-18H2,1H3,(H,34,35);3-10H,2,11-16H2,1H3,(H,35,36);3-8,13,15H,2,9-12,14,16H2,1H3,(H,35,36);5-8,13-14H,3-4,9-12,15-17H2,1-2H3,(H,33,34)/p+1.

What are the key properties of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 2626.78 g/mol, XLogP of 28.88, 40 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1-oxa-3-azoniaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[3,5-diethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-ethoxy-5-(2,3,4-trifluorophenyl)-4-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[6-ethoxy-3-(2,3,4-trifluorophenyl)-2-pyridinyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 158791514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).