4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C111H106F12N10O16 — CID 159062073

About 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 159062073) has the molecular formula C111H106F12N10O16 and a molecular weight of 2064.10 g/mol. Its IUPAC name is 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• PubChem CID: 159062073
• Molecular Formula: C111H106F12N10O16
• Molecular Weight: 2064.10 g/mol
• Exact Mass: 2062.76
• IUPAC Name: 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• SMILES: CC1(C)CCOc2ccc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cc21.CCOc1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c(-c2ccc(F)c(F)c2F)cc1C.CCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c1.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cc(OC(F)(F)F)ccc4-c4ccc(F)c(F)c4F)CC3)C2)cc1
• InChI: InChI=1S/C29H28F3N3O4.C28H22F6N2O4.C28H26F3N3O4.C26H30N2O4/c1-3-38-25-13-19(21(12-17(25)2)20-5-6-22(30)27(32)26(20)31)16-35-10-8-29(9-11-35)14-24(34-39-29)23-7-4-18(15-33-23)28(36)37;29-22-8-7-21(24(30)25(22)31)20-6-5-19(39-28(32,33)34)13-18(20)15-36-11-9-27(10-12-36)14-23(35-40-27)16-1-3-17(4-2-16)26(37)38;1-2-37-19-4-5-20(21-6-7-22(29)26(31)25(21)30)18(13-19)16-34-11-9-28(10-12-34)14-24(33-38-28)23-8-3-17(15-32-23)27(35)36;1-25(2)11-14-31-23-8-3-18(15-21(23)25)17-28-12-9-26(10-13-28)16-22(27-32-26)19-4-6-20(7-5-19)24(29)30/h4-7,12-13,15H,3,8-11,14,16H2,1-2H3,(H,36,37);1-8,13H,9-12,14-15H2,(H,37,38);3-8,13,15H,2,9-12,14,16H2,1H3,(H,35,36);3-8,15H,9-14,16-17H2,1-2H3,(H,29,30)
• InChIKey: JYPFEXJMRJHPRP-UHFFFAOYSA-N
• XLogP: 22.28
• TPSA: 311.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.10
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The IUPAC name of 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 159062073) is 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is CC1(C)CCOc2ccc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cc21.CCOc1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c(-c2ccc(F)c(F)c2F)cc1C.CCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cn2)=NO3)c1.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cc(OC(F)(F)F)ccc4-c4ccc(F)c(F)c4F)CC3)C2)cc1.

What is the InChIKey of 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The InChIKey is JYPFEXJMRJHPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4.C28H22F6N2O4.C28H26F3N3O4.C26H30N2O4/c1-3-38-25-13-19(21(12-17(25)2)20-5-6-22(30)27(32)26(20)31)16-35-10-8-29(9-11-35)14-24(34-39-29)23-7-4-18(15-33-23)28(36)37;29-22-8-7-21(24(30)25(22)31)20-6-5-19(39-28(32,33)34)13-18(20)15-36-11-9-27(10-12-36)14-23(35-40-27)16-1-3-17(4-2-16)26(37)38;1-2-37-19-4-5-20(21-6-7-22(29)26(31)25(21)30)18(13-19)16-34-11-9-28(10-12-34)14-24(33-38-28)23-8-3-17(15-32-23)27(35)36;1-25(2)11-14-31-23-8-3-18(15-21(23)25)17-28-12-9-26(10-13-28)16-22(27-32-26)19-4-6-20(7-5-19)24(29)30/h4-7,12-13,15H,3,8-11,14,16H2,1-2H3,(H,36,37);1-8,13H,9-12,14-15H2,(H,37,38);3-8,13,15H,2,9-12,14,16H2,1H3,(H,35,36);3-8,15H,9-14,16-17H2,1-2H3,(H,29,30).

What are the key properties of 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 2064.10 g/mol, XLogP of 22.28, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;6-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;6-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid;4-[8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 159062073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).