carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid

C128H168F3N13O12S3 — CID 176518496

About carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid

carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 176518496) has the molecular formula C128H168F3N13O12S3 and a molecular weight of 2234.03 g/mol. Its IUPAC name is carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 176518496
• Molecular Formula: C128H168F3N13O12S3
• Molecular Weight: 2234.03 g/mol
• Exact Mass: 2232.20
• IUPAC Name: carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid
• SMILES: CCC(CC)c1ccc(CC(=O)c2ncc(C)[nH]2)c(C2=CCCCC2)c1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCS(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCSCC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)C)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.O=C=O
• InChI: InChI=1S/C27H37N3O3S.C27H37N3O2S.C27H37N3OS.C23H30N2O.C21H26N2O.C2HF3O2.CO2/c1-19-18-28-25(29-19)24(31)16-21-6-7-22(17-23(21)20-8-10-26(2,3)11-9-20)27(4,5)30-12-14-34(32,33)15-13-30;1-19-18-28-25(29-19)24(31)16-21-6-7-22(27(4,5)30-12-14-33(32)15-13-30)17-23(21)20-8-10-26(2,3)11-9-20;1-19-18-28-25(29-19)24(31)16-21-6-7-22(27(4,5)30-12-14-32-15-13-30)17-23(21)20-8-10-26(2,3)11-9-20;1-4-17(5-2)19-11-12-20(14-22(26)23-24-15-16(3)25-23)21(13-19)18-9-7-6-8-10-18;1-14(2)17-9-10-18(12-20(24)21-22-13-15(3)23-21)19(11-17)16-7-5-4-6-8-16;3-2(4,5)1(6)7;2-1-3/h6-8,17-18H,9-16H2,1-5H3,(H,28,29);6-8,17-18H,9-16H2,1-5H3,(H,28,29);6-8,17-18H,9-16H2,1-5H3,(H,28,29);9,11-13,15,17H,4-8,10,14H2,1-3H3,(H,24,25);7,9-11,13-14H,4-6,8,12H2,1-3H3,(H,22,23);(H,6,7)
• InChIKey: FTWMCNFCXHFGBG-UHFFFAOYSA-N
• XLogP: 27.04
• TPSA: 361.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2234.03
LogP ≤ 5	27.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 176518496) is carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid is CCC(CC)c1ccc(CC(=O)c2ncc(C)[nH]2)c(C2=CCCCC2)c1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCS(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCSCC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)C)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.O=C=O.

What is the InChIKey of carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is FTWMCNFCXHFGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S.C27H37N3O2S.C27H37N3OS.C23H30N2O.C21H26N2O.C2HF3O2.CO2/c1-19-18-28-25(29-19)24(31)16-21-6-7-22(17-23(21)20-8-10-26(2,3)11-9-20)27(4,5)30-12-14-34(32,33)15-13-30;1-19-18-28-25(29-19)24(31)16-21-6-7-22(27(4,5)30-12-14-33(32)15-13-30)17-23(21)20-8-10-26(2,3)11-9-20;1-19-18-28-25(29-19)24(31)16-21-6-7-22(27(4,5)30-12-14-32-15-13-30)17-23(21)20-8-10-26(2,3)11-9-20;1-4-17(5-2)19-11-12-20(14-22(26)23-24-15-16(3)25-23)21(13-19)18-9-7-6-8-10-18;1-14(2)17-9-10-18(12-20(24)21-22-13-15(3)23-21)19(11-17)16-7-5-4-6-8-16;3-2(4,5)1(6)7;2-1-3/h6-8,17-18H,9-16H2,1-5H3,(H,28,29);6-8,17-18H,9-16H2,1-5H3,(H,28,29);6-8,17-18H,9-16H2,1-5H3,(H,28,29);9,11-13,15,17H,4-8,10,14H2,1-3H3,(H,24,25);7,9-11,13-14H,4-6,8,12H2,1-3H3,(H,22,23);(H,6,7);.

What are the key properties of carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid?

carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 2234.03 g/mol, XLogP of 27.04, 30 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-propan-2-ylphenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-thiomorpholin-4-ylpropan-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 176518496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).