1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid

C77H69BrF9N3O12 — CID 159353709

IUPAC1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid
SMILESC.C.CN1C(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc2C1CC(=O)O.COC(=O)CC1NC(=O)c2cc(O)ccc21.COC(=O)CC1NC(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21.FC(F)(F)c1ccc(-c2cccc(CBr)c2)cc1
InChIInChI=1S/2C25H20F3NO4.C14H10BrF3.C11H11NO4.2CH4/c1-32-23(30)13-22-20-10-9-19(12-21(20)24(31)29-22)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28;1-29-22(13-23(30)31)20-10-9-19(12-21(20)24(29)32)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28;15-9-10-2-1-3-12(8-10)11-4-6-13(7-5-11)14(16,17)18;1-16-10(14)5-9-7-3-2-6(13)4-8(7)11(15)12-9;;/h2-12,22H,13-14H2,1H3,(H,29,31);2-12,22H,13-14H2,1H3,(H,30,31);1-8H,9H2;2-4,9,13H,5H2,1H3,(H,12,15);2*1H4
InChIKeyLHQNFFUYWYLVHN-UHFFFAOYSA-N
MW1479.29 g/mol
LogP18.13
Rot. Bonds16

About 1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid

1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid (PubChem CID 159353709) has the molecular formula C77H69BrF9N3O12 and a molecular weight of 1479.29 g/mol. Its IUPAC name is 1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid.

Molecular Properties

Compound Name1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid
PubChem CID159353709
Molecular FormulaC77H69BrF9N3O12
Molecular Weight1479.29 g/mol
Exact Mass1477.39
IUPAC Name1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid
SMILESC.C.CN1C(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc2C1CC(=O)O.COC(=O)CC1NC(=O)c2cc(O)ccc21.COC(=O)CC1NC(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21.FC(F)(F)c1ccc(-c2cccc(CBr)c2)cc1
InChIInChI=1S/2C25H20F3NO4.C14H10BrF3.C11H11NO4.2CH4/c1-32-23(30)13-22-20-10-9-19(12-21(20)24(31)29-22)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28;1-29-22(13-23(30)31)20-10-9-19(12-21(20)24(29)32)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28;15-9-10-2-1-3-12(8-10)11-4-6-13(7-5-11)14(16,17)18;1-16-10(14)5-9-7-3-2-6(13)4-8(7)11(15)12-9;;/h2-12,22H,13-14H2,1H3,(H,29,31);2-12,22H,13-14H2,1H3,(H,30,31);1-8H,9H2;2-4,9,13H,5H2,1H3,(H,12,15);2*1H4
InChIKeyLHQNFFUYWYLVHN-UHFFFAOYSA-N
XLogP18.13
TPSA207.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.29
LogP ≤ 518.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid?
The IUPAC name of 1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid (CID 159353709) is 1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid.
What is the SMILES notation for 1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid?
The canonical SMILES for 1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid is C.C.CN1C(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc2C1CC(=O)O.COC(=O)CC1NC(=O)c2cc(O)ccc21.COC(=O)CC1NC(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21.FC(F)(F)c1ccc(-c2cccc(CBr)c2)cc1.
What is the InChIKey of 1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid?
The InChIKey is LHQNFFUYWYLVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H20F3NO4.C14H10BrF3.C11H11NO4.2CH4/c1-32-23(30)13-22-20-10-9-19(12-21(20)24(31)29-22)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28;1-29-22(13-23(30)31)20-10-9-19(12-21(20)24(29)32)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28;15-9-10-2-1-3-12(8-10)11-4-6-13(7-5-11)14(16,17)18;1-16-10(14)5-9-7-3-2-6(13)4-8(7)11(15)12-9;;/h2-12,22H,13-14H2,1H3,(H,29,31);2-12,22H,13-14H2,1H3,(H,30,31);1-8H,9H2;2-4,9,13H,5H2,1H3,(H,12,15);2*1H4.
What are the key properties of 1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid?
1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid has a molecular weight of 1479.29 g/mol, XLogP of 18.13, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]benzene;methane;methyl 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate;2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid is sourced from PubChem (CID 159353709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).