sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide

C120H108BBrF21N2NaO24 — CID 158346334

IUPACsodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide
SMILESCCOC(=O)COc1ccc2c(c1)CCN(Cc1oc(-c3ccc(C(F)(F)F)cc3)cc1C)CC2.COC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)cc1C.COC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)cc1C.COC(=O)c1oc(Br)cc1C.Cc1cc(-c2ccc(C(F)(F)F)cc2)oc1C=O.Cc1cc(-c2ccc(C(F)(F)F)cc2)oc1CN1CCc2ccc(OCC(=O)O)cc2CC1.Cc1cc(-c2ccc(C(F)(F)F)cc2)oc1CO.OB(O)c1ccc(C(F)(F)F)cc1.[Na+].[OH-]
InChIInChI=1S/C27H28F3NO4.C25H24F3NO4.2C14H11F3O3.C13H11F3O2.C13H9F3O2.C7H6BF3O2.C7H7BrO3.Na.H2O/c1-3-33-26(32)17-34-23-9-6-19-10-12-31(13-11-21(19)15-23)16-25-18(2)14-24(35-25)20-4-7-22(8-5-20)27(28,29)30;1-16-12-22(18-2-5-20(6-3-18)25(26,27)28)33-23(16)14-29-10-8-17-4-7-21(32-15-24(30)31)13-19(17)9-11-29;2*1-8-7-11(20-12(8)13(18)19-2)9-3-5-10(6-4-9)14(15,16)17;2*1-8-6-11(18-12(8)7-17)9-2-4-10(5-3-9)13(14,15)16;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-4-3-5(8)11-6(4)7(9)10-2;;/h4-9,14-15H,3,10-13,16-17H2,1-2H3;2-7,12-13H,8-11,14-15H2,1H3,(H,30,31);2*3-7H,1-2H3;2-6,17H,7H2,1H3;2-7H,1H3;1-4,12-13H;3H,1-2H3;;1H2/q;;;;;;;;+1;/p-1
InChIKeyGRTVPDDOSZNLPU-UHFFFAOYSA-M
MW2474.84 g/mol
LogP26.48
Rot. Bonds23

About sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide

sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide (PubChem CID 158346334) has the molecular formula C120H108BBrF21N2NaO24 and a molecular weight of 2474.84 g/mol. Its IUPAC name is sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide
PubChem CID158346334
Molecular FormulaC120H108BBrF21N2NaO24
Molecular Weight2474.84 g/mol
Exact Mass2472.61
IUPAC Namesodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide
SMILESCCOC(=O)COc1ccc2c(c1)CCN(Cc1oc(-c3ccc(C(F)(F)F)cc3)cc1C)CC2.COC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)cc1C.COC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)cc1C.COC(=O)c1oc(Br)cc1C.Cc1cc(-c2ccc(C(F)(F)F)cc2)oc1C=O.Cc1cc(-c2ccc(C(F)(F)F)cc2)oc1CN1CCc2ccc(OCC(=O)O)cc2CC1.Cc1cc(-c2ccc(C(F)(F)F)cc2)oc1CO.OB(O)c1ccc(C(F)(F)F)cc1.[Na+].[OH-]
InChIInChI=1S/C27H28F3NO4.C25H24F3NO4.2C14H11F3O3.C13H11F3O2.C13H9F3O2.C7H6BF3O2.C7H7BrO3.Na.H2O/c1-3-33-26(32)17-34-23-9-6-19-10-12-31(13-11-21(19)15-23)16-25-18(2)14-24(35-25)20-4-7-22(8-5-20)27(28,29)30;1-16-12-22(18-2-5-20(6-3-18)25(26,27)28)33-23(16)14-29-10-8-17-4-7-21(32-15-24(30)31)13-19(17)9-11-29;2*1-8-7-11(20-12(8)13(18)19-2)9-3-5-10(6-4-9)14(15,16)17;2*1-8-6-11(18-12(8)7-17)9-2-4-10(5-3-9)13(14,15)16;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-4-3-5(8)11-6(4)7(9)10-2;;/h4-9,14-15H,3,10-13,16-17H2,1-2H3;2-7,12-13H,8-11,14-15H2,1H3,(H,30,31);2*3-7H,1-2H3;2-6,17H,7H2,1H3;2-7H,1H3;1-4,12-13H;3H,1-2H3;;1H2/q;;;;;;;;+1;/p-1
InChIKeyGRTVPDDOSZNLPU-UHFFFAOYSA-M
XLogP26.48
TPSA367.18 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002474.84
LogP ≤ 526.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide?
The IUPAC name of sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide (CID 158346334) is sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide.
What is the SMILES notation for sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide?
The canonical SMILES for sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide is CCOC(=O)COc1ccc2c(c1)CCN(Cc1oc(-c3ccc(C(F)(F)F)cc3)cc1C)CC2.COC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)cc1C.COC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)cc1C.COC(=O)c1oc(Br)cc1C.Cc1cc(-c2ccc(C(F)(F)F)cc2)oc1C=O.Cc1cc(-c2ccc(C(F)(F)F)cc2)oc1CN1CCc2ccc(OCC(=O)O)cc2CC1.Cc1cc(-c2ccc(C(F)(F)F)cc2)oc1CO.OB(O)c1ccc(C(F)(F)F)cc1.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide?
The InChIKey is GRTVPDDOSZNLPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28F3NO4.C25H24F3NO4.2C14H11F3O3.C13H11F3O2.C13H9F3O2.C7H6BF3O2.C7H7BrO3.Na.H2O/c1-3-33-26(32)17-34-23-9-6-19-10-12-31(13-11-21(19)15-23)16-25-18(2)14-24(35-25)20-4-7-22(8-5-20)27(28,29)30;1-16-12-22(18-2-5-20(6-3-18)25(26,27)28)33-23(16)14-29-10-8-17-4-7-21(32-15-24(30)31)13-19(17)9-11-29;2*1-8-7-11(20-12(8)13(18)19-2)9-3-5-10(6-4-9)14(15,16)17;2*1-8-6-11(18-12(8)7-17)9-2-4-10(5-3-9)13(14,15)16;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-4-3-5(8)11-6(4)7(9)10-2;;/h4-9,14-15H,3,10-13,16-17H2,1-2H3;2-7,12-13H,8-11,14-15H2,1H3,(H,30,31);2*3-7H,1-2H3;2-6,17H,7H2,1H3;2-7H,1H3;1-4,12-13H;3H,1-2H3;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide?
sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide has a molecular weight of 2474.84 g/mol, XLogP of 26.48, 23 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methyl 5-bromo-3-methylfuran-2-carboxylate;bis(methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate);3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methanol;2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;[4-(trifluoromethyl)phenyl]boronic acid;hydroxide is sourced from PubChem (CID 158346334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).