tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane

C60H77BrCl4F6O6Sn — CID 158970040

IUPACtert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane
SMILESC.C.CCCC[Sn](CCCC)(CCCC)C1=CC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)OC1.Cc1cc(Br)ccc1C(=O)OC(C)(C)C.Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H21Cl2F3O3.C12H15BrO2.C11H6Cl2F3O.3C4H9.2CH4.Sn/c1-13-7-14(5-6-19(13)20(29)31-21(2,3)4)15-11-22(30-12-15,23(26,27)28)16-8-17(24)10-18(25)9-16;1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4;12-8-4-7(5-9(13)6-8)10(11(14,15)16)2-1-3-17-10;3*1-3-4-2;;;/h5-11H,12H2,1-4H3;5-7H,1-4H3;2,4-6H,3H2;3*1,3-4H2,2H3;2*1H4;
InChIKeyJNRRAHZFSYRWND-UHFFFAOYSA-N
MW1348.68 g/mol
LogP21.21
Rot. Bonds15

About tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane

tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane (PubChem CID 158970040) has the molecular formula C60H77BrCl4F6O6Sn and a molecular weight of 1348.68 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane
PubChem CID158970040
Molecular FormulaC60H77BrCl4F6O6Sn
Molecular Weight1348.68 g/mol
Exact Mass1346.26
IUPAC Nametert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane
SMILESC.C.CCCC[Sn](CCCC)(CCCC)C1=CC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)OC1.Cc1cc(Br)ccc1C(=O)OC(C)(C)C.Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H21Cl2F3O3.C12H15BrO2.C11H6Cl2F3O.3C4H9.2CH4.Sn/c1-13-7-14(5-6-19(13)20(29)31-21(2,3)4)15-11-22(30-12-15,23(26,27)28)16-8-17(24)10-18(25)9-16;1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4;12-8-4-7(5-9(13)6-8)10(11(14,15)16)2-1-3-17-10;3*1-3-4-2;;;/h5-11H,12H2,1-4H3;5-7H,1-4H3;2,4-6H,3H2;3*1,3-4H2,2H3;2*1H4;
InChIKeyJNRRAHZFSYRWND-UHFFFAOYSA-N
XLogP21.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001348.68
LogP ≤ 521.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane with MolForge

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Related Compounds

tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoic acid
CID 159591302
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane
CID 157420671
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide
CID 137058833
tert-butyl 4-[5-(3,5-dichlorophenyl)-4-oxo-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
CID 58525734
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methyl-N-quinolin-2-ylbenzamide
CID 53374115
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 123614261
6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-ethyl-2-methylpyridine-3-carboxamide
CID 53373886
ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate
CID 118410426
methyl 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate
CID 67375724
butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate
CID 89444682
tert-butyl 4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 67246689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane?
The IUPAC name of tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane (CID 158970040) is tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane.
What is the SMILES notation for tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane?
The canonical SMILES for tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane is C.C.CCCC[Sn](CCCC)(CCCC)C1=CC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)OC1.Cc1cc(Br)ccc1C(=O)OC(C)(C)C.Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane?
The InChIKey is JNRRAHZFSYRWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3O3.C12H15BrO2.C11H6Cl2F3O.3C4H9.2CH4.Sn/c1-13-7-14(5-6-19(13)20(29)31-21(2,3)4)15-11-22(30-12-15,23(26,27)28)16-8-17(24)10-18(25)9-16;1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4;12-8-4-7(5-9(13)6-8)10(11(14,15)16)2-1-3-17-10;3*1-3-4-2;;;/h5-11H,12H2,1-4H3;5-7H,1-4H3;2,4-6H,3H2;3*1,3-4H2,2H3;2*1H4;.
What are the key properties of tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane?
tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane has a molecular weight of 1348.68 g/mol, XLogP of 21.21, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-methylbenzoate;tert-butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-methylbenzoate;methane;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane is sourced from PubChem (CID 158970040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).