7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol

C98H106Br3F3O19S — CID 157284684

IUPAC7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol
SMILESCC(=O)Cc1ccc(Br)cc1.CCOC(=O)C(O)c1c(C)cc2ccccc2c1O.CCOC(=O)C(OC(C)(C)C)c1c(C)cc2ccccc2c1O.CCOC(=O)C(OC(C)(C)C)c1c(C)cc2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C=C(C)Cc1ccc(Br)cc1.Cc1cc(O)c2cc(Br)ccc2c1.Cc1cc(O)c2ccccc2c1
InChIInChI=1S/C20H23F3O6S.C19H24O4.C15H16O4.C13H15BrO2.C11H9BrO.C11H10O.C9H9BrO/c1-6-27-18(24)17(28-19(3,4)5)15-12(2)11-13-9-7-8-10-14(13)16(15)29-30(25,26)20(21,22)23;1-6-22-18(21)17(23-19(3,4)5)15-12(2)11-13-9-7-8-10-14(13)16(15)20;1-3-19-15(18)14(17)12-9(2)8-10-6-4-5-7-11(10)13(12)16;1-3-16-13(15)9-10(2)8-11-4-6-12(14)7-5-11;1-7-4-8-2-3-9(12)6-10(8)11(13)5-7;1-8-6-9-4-2-3-5-10(9)11(12)7-8;1-7(11)6-8-2-4-9(10)5-3-8/h7-11,17H,6H2,1-5H3;7-11,17,20H,6H2,1-5H3;4-8,14,16-17H,3H2,1-2H3;4-7,9H,3,8H2,1-2H3;2-6,13H,1H3;2-7,12H,1H3;2-5H,6H2,1H3
InChIKeyBABUQYJLFRJIQE-UHFFFAOYSA-N
MW1916.68 g/mol
LogP24.07
Rot. Bonds19

About 7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol

7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol (PubChem CID 157284684) has the molecular formula C98H106Br3F3O19S and a molecular weight of 1916.68 g/mol. Its IUPAC name is 7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol.

Molecular Properties

Compound Name7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol
PubChem CID157284684
Molecular FormulaC98H106Br3F3O19S
Molecular Weight1916.68 g/mol
Exact Mass1912.46
IUPAC Name7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol
SMILESCC(=O)Cc1ccc(Br)cc1.CCOC(=O)C(O)c1c(C)cc2ccccc2c1O.CCOC(=O)C(OC(C)(C)C)c1c(C)cc2ccccc2c1O.CCOC(=O)C(OC(C)(C)C)c1c(C)cc2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C=C(C)Cc1ccc(Br)cc1.Cc1cc(O)c2cc(Br)ccc2c1.Cc1cc(O)c2ccccc2c1
InChIInChI=1S/C20H23F3O6S.C19H24O4.C15H16O4.C13H15BrO2.C11H9BrO.C11H10O.C9H9BrO/c1-6-27-18(24)17(28-19(3,4)5)15-12(2)11-13-9-7-8-10-14(13)16(15)29-30(25,26)20(21,22)23;1-6-22-18(21)17(23-19(3,4)5)15-12(2)11-13-9-7-8-10-14(13)16(15)20;1-3-19-15(18)14(17)12-9(2)8-10-6-4-5-7-11(10)13(12)16;1-3-16-13(15)9-10(2)8-11-4-6-12(14)7-5-11;1-7-4-8-2-3-9(12)6-10(8)11(13)5-7;1-8-6-9-4-2-3-5-10(9)11(12)7-8;1-7(11)6-8-2-4-9(10)5-3-8/h7-11,17H,6H2,1-5H3;7-11,17,20H,6H2,1-5H3;4-8,14,16-17H,3H2,1-2H3;4-7,9H,3,8H2,1-2H3;2-6,13H,1H3;2-7,12H,1H3;2-5H,6H2,1H3
InChIKeyBABUQYJLFRJIQE-UHFFFAOYSA-N
XLogP24.07
TPSA285.25 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001916.68
LogP ≤ 524.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol?
The IUPAC name of 7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol (CID 157284684) is 7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol.
What is the SMILES notation for 7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol?
The canonical SMILES for 7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol is CC(=O)Cc1ccc(Br)cc1.CCOC(=O)C(O)c1c(C)cc2ccccc2c1O.CCOC(=O)C(OC(C)(C)C)c1c(C)cc2ccccc2c1O.CCOC(=O)C(OC(C)(C)C)c1c(C)cc2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C=C(C)Cc1ccc(Br)cc1.Cc1cc(O)c2cc(Br)ccc2c1.Cc1cc(O)c2ccccc2c1.
What is the InChIKey of 7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol?
The InChIKey is BABUQYJLFRJIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O6S.C19H24O4.C15H16O4.C13H15BrO2.C11H9BrO.C11H10O.C9H9BrO/c1-6-27-18(24)17(28-19(3,4)5)15-12(2)11-13-9-7-8-10-14(13)16(15)29-30(25,26)20(21,22)23;1-6-22-18(21)17(23-19(3,4)5)15-12(2)11-13-9-7-8-10-14(13)16(15)20;1-3-19-15(18)14(17)12-9(2)8-10-6-4-5-7-11(10)13(12)16;1-3-16-13(15)9-10(2)8-11-4-6-12(14)7-5-11;1-7-4-8-2-3-9(12)6-10(8)11(13)5-7;1-8-6-9-4-2-3-5-10(9)11(12)7-8;1-7(11)6-8-2-4-9(10)5-3-8/h7-11,17H,6H2,1-5H3;7-11,17,20H,6H2,1-5H3;4-8,14,16-17H,3H2,1-2H3;4-7,9H,3,8H2,1-2H3;2-6,13H,1H3;2-7,12H,1H3;2-5H,6H2,1H3.
What are the key properties of 7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol?
7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol has a molecular weight of 1916.68 g/mol, XLogP of 24.07, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methylnaphthalen-1-ol;1-(4-bromophenyl)propan-2-one;ethyl 4-(4-bromophenyl)-3-methylbut-2-enoate;ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate;ethyl 2-(1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate;3-methylnaphthalen-1-ol is sourced from PubChem (CID 157284684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).