bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide

C88H82F12IN3O14 — CID 159439811

IUPACbis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide
SMILESCCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.I.O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/2C26H26F3NO4.C24H22F3NO4.C12H7F3O2.HI/c2*1-2-32-25(31)17-33-22-8-5-18-11-13-30(14-12-20(18)15-22)16-23-9-10-24(34-23)19-3-6-21(7-4-19)26(27,28)29;25-24(26,27)19-4-1-17(2-5-19)22-8-7-21(32-22)14-28-11-9-16-3-6-20(31-15-23(29)30)13-18(16)10-12-28;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;/h2*3-10,15H,2,11-14,16-17H2,1H3;1-8,13H,9-12,14-15H2,(H,29,30);1-7H;1H
InChIKeyXMGGODMCKBXGLO-UHFFFAOYSA-N
MW1760.51 g/mol
LogP20.44
Rot. Bonds22

About bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide

bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide (PubChem CID 159439811) has the molecular formula C88H82F12IN3O14 and a molecular weight of 1760.51 g/mol. Its IUPAC name is bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide.

Molecular Properties

Compound Namebis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide
PubChem CID159439811
Molecular FormulaC88H82F12IN3O14
Molecular Weight1760.51 g/mol
Exact Mass1759.46
IUPAC Namebis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide
SMILESCCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.I.O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/2C26H26F3NO4.C24H22F3NO4.C12H7F3O2.HI/c2*1-2-32-25(31)17-33-22-8-5-18-11-13-30(14-12-20(18)15-22)16-23-9-10-24(34-23)19-3-6-21(7-4-19)26(27,28)29;25-24(26,27)19-4-1-17(2-5-19)22-8-7-21(32-22)14-28-11-9-16-3-6-20(31-15-23(29)30)13-18(16)10-12-28;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;/h2*3-10,15H,2,11-14,16-17H2,1H3;1-8,13H,9-12,14-15H2,(H,29,30);1-7H;1H
InChIKeyXMGGODMCKBXGLO-UHFFFAOYSA-N
XLogP20.44
TPSA196.94 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.51
LogP ≤ 520.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide?
The IUPAC name of bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide (CID 159439811) is bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide.
What is the SMILES notation for bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide?
The canonical SMILES for bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide is CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.I.O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)o1)CC2.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide?
The InChIKey is XMGGODMCKBXGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H26F3NO4.C24H22F3NO4.C12H7F3O2.HI/c2*1-2-32-25(31)17-33-22-8-5-18-11-13-30(14-12-20(18)15-22)16-23-9-10-24(34-23)19-3-6-21(7-4-19)26(27,28)29;25-24(26,27)19-4-1-17(2-5-19)22-8-7-21(32-22)14-28-11-9-16-3-6-20(31-15-23(29)30)13-18(16)10-12-28;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;/h2*3-10,15H,2,11-14,16-17H2,1H3;1-8,13H,9-12,14-15H2,(H,29,30);1-7H;1H.
What are the key properties of bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide?
bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide has a molecular weight of 1760.51 g/mol, XLogP of 20.44, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;2-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroiodide is sourced from PubChem (CID 159439811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).