sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide

C96H97F15IN2NaO16 — CID 159948454

About sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide

sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide (PubChem CID 159948454) has the molecular formula C96H97F15IN2NaO16 and a molecular weight of 1969.69 g/mol. Its IUPAC name is sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide.

Molecular Properties

• Compound Name: sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide
• PubChem CID: 159948454
• Molecular Formula: C96H97F15IN2NaO16
• Molecular Weight: 1969.69 g/mol
• Exact Mass: 1968.55
• IUPAC Name: sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide
• SMILES: C.CC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2)C(=O)O.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.I.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.OCc1ccc(-c2ccc(C(F)(F)F)cc2)o1.OCc1ccc(-c2ccc(C(F)(F)F)cc2)o1.[Na+].[OH-]
• InChI: InChI=1S/C28H30F3NO4.C26H26F3NO4.2C12H9F3O2.C12H7F3O2.C5H10O.CH4.HI.Na.H2O/c1-4-34-26(33)27(2,3)36-23-10-7-19-13-15-32(16-14-21(19)17-23)18-24-11-12-25(35-24)20-5-8-22(9-6-20)28(29,30)31;1-25(2,24(31)32)34-21-8-5-17-11-13-30(14-12-19(17)15-21)16-22-9-10-23(33-22)18-3-6-20(7-4-18)26(27,28)29;3*13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;1-5-3-2-4-6-5;;;;/h5-12,17H,4,13-16,18H2,1-3H3;3-10,15H,11-14,16H2,1-2H3,(H,31,32);2*1-6,16H,7H2;1-7H;5H,2-4H2,1H3;1H4;1H;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: XQMHJVYMYMCLGC-UHFFFAOYSA-M
• XLogP: 22.05
• TPSA: 251.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.69
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide?

The IUPAC name of sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide (CID 159948454) is sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide.

What is the SMILES notation for sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide?

The canonical SMILES for sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide is C.CC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2)C(=O)O.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.I.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.OCc1ccc(-c2ccc(C(F)(F)F)cc2)o1.OCc1ccc(-c2ccc(C(F)(F)F)cc2)o1.[Na+].[OH-].

What is the InChIKey of sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide?

The InChIKey is XQMHJVYMYMCLGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30F3NO4.C26H26F3NO4.2C12H9F3O2.C12H7F3O2.C5H10O.CH4.HI.Na.H2O/c1-4-34-26(33)27(2,3)36-23-10-7-19-13-15-32(16-14-21(19)17-23)18-24-11-12-25(35-24)20-5-8-22(9-6-20)28(29,30)31;1-25(2,24(31)32)34-21-8-5-17-11-13-30(14-12-19(17)15-21)16-22-9-10-23(33-22)18-3-6-20(7-4-18)26(27,28)29;3*13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;1-5-3-2-4-6-5;;;;/h5-12,17H,4,13-16,18H2,1-3H3;3-10,15H,11-14,16H2,1-2H3,(H,31,32);2*1-6,16H,7H2;1-7H;5H,2-4H2,1H3;1H4;1H;;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide?

sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide has a molecular weight of 1969.69 g/mol, XLogP of 22.05, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;bis([5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol);hydroxide;hydroiodide is sourced from PubChem (CID 159948454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).