6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate

C96H88Br7F9O26S3 — CID 157396160

IUPAC6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate
SMILESCC(=O)Cc1cccc(Br)c1.CCOC(=O)C(=O)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C(O)c1c(C)cc2cc(Br)ccc2c1O.CCOC(=O)C(O)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C=C(C)Cc1cccc(Br)c1.CCOC(=O)[C@@H](O)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.Cc1cc(O)c2ccc(Br)cc2c1
InChIInChI=1S/2C16H14BrF3O6S.C16H12BrF3O6S.C15H15BrO4.C13H15BrO2.C11H9BrO.C9H9BrO/c3*1-3-25-15(22)13(21)12-8(2)6-9-7-10(17)4-5-11(9)14(12)26-27(23,24)16(18,19)20;1-3-20-15(19)14(18)12-8(2)6-9-7-10(16)4-5-11(9)13(12)17;1-3-16-13(15)8-10(2)7-11-5-4-6-12(14)9-11;1-7-4-8-6-9(12)2-3-10(8)11(13)5-7;1-7(11)5-8-3-2-4-9(10)6-8/h2*4-7,13,21H,3H2,1-2H3;4-7H,3H2,1-2H3;4-7,14,17-18H,3H2,1-2H3;4-6,8-9H,3,7H2,1-2H3;2-6,13H,1H3;2-4,6H,5H2,1H3/t13-;;;;;;/m0....../s1
InChIKeyBMPCEJYUYKJIMX-DTSSWESASA-N
MW2484.24 g/mol
LogP24.27
Rot. Bonds24

About 6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate

6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate (PubChem CID 157396160) has the molecular formula C96H88Br7F9O26S3 and a molecular weight of 2484.24 g/mol. Its IUPAC name is 6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate.

Molecular Properties

Compound Name6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate
PubChem CID157396160
Molecular FormulaC96H88Br7F9O26S3
Molecular Weight2484.24 g/mol
Exact Mass2475.89
IUPAC Name6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate
SMILESCC(=O)Cc1cccc(Br)c1.CCOC(=O)C(=O)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C(O)c1c(C)cc2cc(Br)ccc2c1O.CCOC(=O)C(O)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C=C(C)Cc1cccc(Br)c1.CCOC(=O)[C@@H](O)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.Cc1cc(O)c2ccc(Br)cc2c1
InChIInChI=1S/2C16H14BrF3O6S.C16H12BrF3O6S.C15H15BrO4.C13H15BrO2.C11H9BrO.C9H9BrO/c3*1-3-25-15(22)13(21)12-8(2)6-9-7-10(17)4-5-11(9)14(12)26-27(23,24)16(18,19)20;1-3-20-15(19)14(18)12-8(2)6-9-7-10(16)4-5-11(9)13(12)17;1-3-16-13(15)8-10(2)7-11-5-4-6-12(14)9-11;1-7-4-8-6-9(12)2-3-10(8)11(13)5-7;1-7(11)5-8-3-2-4-9(10)6-8/h2*4-7,13,21H,3H2,1-2H3;4-7H,3H2,1-2H3;4-7,14,17-18H,3H2,1-2H3;4-6,8-9H,3,7H2,1-2H3;2-6,13H,1H3;2-4,6H,5H2,1H3/t13-;;;;;;/m0....../s1
InChIKeyBMPCEJYUYKJIMX-DTSSWESASA-N
XLogP24.27
TPSA396.90 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002484.24
LogP ≤ 524.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate?
The IUPAC name of 6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate (CID 157396160) is 6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate.
What is the SMILES notation for 6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate?
The canonical SMILES for 6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate is CC(=O)Cc1cccc(Br)c1.CCOC(=O)C(=O)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C(O)c1c(C)cc2cc(Br)ccc2c1O.CCOC(=O)C(O)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C=C(C)Cc1cccc(Br)c1.CCOC(=O)[C@@H](O)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.Cc1cc(O)c2ccc(Br)cc2c1.
What is the InChIKey of 6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate?
The InChIKey is BMPCEJYUYKJIMX-DTSSWESASA-N. The full InChI is InChI=1S/2C16H14BrF3O6S.C16H12BrF3O6S.C15H15BrO4.C13H15BrO2.C11H9BrO.C9H9BrO/c3*1-3-25-15(22)13(21)12-8(2)6-9-7-10(17)4-5-11(9)14(12)26-27(23,24)16(18,19)20;1-3-20-15(19)14(18)12-8(2)6-9-7-10(16)4-5-11(9)13(12)17;1-3-16-13(15)8-10(2)7-11-5-4-6-12(14)9-11;1-7-4-8-6-9(12)2-3-10(8)11(13)5-7;1-7(11)5-8-3-2-4-9(10)6-8/h2*4-7,13,21H,3H2,1-2H3;4-7H,3H2,1-2H3;4-7,14,17-18H,3H2,1-2H3;4-6,8-9H,3,7H2,1-2H3;2-6,13H,1H3;2-4,6H,5H2,1H3/t13-;;;;;;/m0....../s1.
What are the key properties of 6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate?
6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate has a molecular weight of 2484.24 g/mol, XLogP of 24.27, 24 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methylnaphthalen-1-ol;1-(3-bromophenyl)propan-2-one;ethyl 2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-hydroxyacetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate;ethyl 4-(3-bromophenyl)-3-methylbut-2-enoate is sourced from PubChem (CID 157396160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).