2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid

C58H64Br3N3O14Si — CID 159681937

About 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid

2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid (PubChem CID 159681937) has the molecular formula C58H64Br3N3O14Si and a molecular weight of 1294.95 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid
• PubChem CID: 159681937
• Molecular Formula: C58H64Br3N3O14Si
• Molecular Weight: 1294.95 g/mol
• Exact Mass: 1291.17
• IUPAC Name: 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid
• SMILES: CC(O)(C(=O)O)c1cccc(Br)c1.CCOC(=O)C(=O)c1cccc(Br)c1.CCOC(=O)C(C)(O)c1cccc(Br)c1.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C)(O)C(=O)O)c3)cc12
• InChI: InChI=1S/C28H33N3O5Si.C11H13BrO3.C10H9BrO3.C9H9BrO3/c1-28(34,27(32)33)21-10-8-9-19(15-21)20-16-23-25(22-11-6-7-12-24(22)35-2)30-31(26(23)29-17-20)18-36-13-14-37(3,4)5;1-3-15-10(13)11(2,14)8-5-4-6-9(12)7-8;1-2-14-10(13)9(12)7-4-3-5-8(11)6-7;1-9(13,8(11)12)6-3-2-4-7(10)5-6/h6-12,15-17,34H,13-14,18H2,1-5H3,(H,32,33);4-7,14H,3H2,1-2H3;3-6H,2H2,1H3;2-5,13H,1H3,(H,11,12)
• InChIKey: MVHXEZDLSUVBPW-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 254.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.95
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid?

The IUPAC name of 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid (CID 159681937) is 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid?

The canonical SMILES for 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid is CC(O)(C(=O)O)c1cccc(Br)c1.CCOC(=O)C(=O)c1cccc(Br)c1.CCOC(=O)C(C)(O)c1cccc(Br)c1.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C)(O)C(=O)O)c3)cc12.

What is the InChIKey of 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid?

The InChIKey is MVHXEZDLSUVBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5Si.C11H13BrO3.C10H9BrO3.C9H9BrO3/c1-28(34,27(32)33)21-10-8-9-19(15-21)20-16-23-25(22-11-6-7-12-24(22)35-2)30-31(26(23)29-17-20)18-36-13-14-37(3,4)5;1-3-15-10(13)11(2,14)8-5-4-6-9(12)7-8;1-2-14-10(13)9(12)7-4-3-5-8(11)6-7;1-9(13,8(11)12)6-3-2-4-7(10)5-6/h6-12,15-17,34H,13-14,18H2,1-5H3,(H,32,33);4-7,14H,3H2,1-2H3;3-6H,2H2,1H3;2-5,13H,1H3,(H,11,12).

What are the key properties of 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid?

2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid has a molecular weight of 1294.95 g/mol, XLogP of 11.53, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-2-hydroxypropanoic acid;ethyl 2-(3-bromophenyl)-2-hydroxypropanoate;ethyl 2-(3-bromophenyl)-2-oxoacetate;2-hydroxy-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 159681937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).