4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate

C55H56BrFN4O19 — CID 158933831

About 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate

4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate (PubChem CID 158933831) has the molecular formula C55H56BrFN4O19 and a molecular weight of 1175.96 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate.

Molecular Properties

• Compound Name: 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate
• PubChem CID: 158933831
• Molecular Formula: C55H56BrFN4O19
• Molecular Weight: 1175.96 g/mol
• Exact Mass: 1174.27
• IUPAC Name: 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(O)c(OC)c1.COc1cc(C(=O)CCC(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O.COc1cc(C(=O)O)ccc1OCC(N)=O.[C-]#[N+]COc1ccc(C(=O)OC)cc1OC
• InChI: InChI=1S/C25H24BrFN2O6.C11H11NO4.C10H11NO5.C9H10O4/c1-33-22-10-6-18(29-25(22)15-3-5-17(27)16(26)11-15)20(31)8-7-19(30)14-4-9-21(23(12-14)34-2)35-13-24(28)32;1-12-7-16-9-5-4-8(11(13)15-3)6-10(9)14-2;1-15-8-4-6(10(13)14)2-3-7(8)16-5-9(11)12;1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-6,9-12,20,31H,7-8,13H2,1-2H3,(H2,28,32);4-6H,7H2,2-3H3;2-4H,5H2,1H3,(H2,11,12)(H,13,14);3-5,10H,1-2H3
• InChIKey: JJKBUQJCYQIASX-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 324.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.96
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate?

The IUPAC name of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate (CID 158933831) is 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate.

What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate?

The canonical SMILES for 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate is COC(=O)c1ccc(O)c(OC)c1.COc1cc(C(=O)CCC(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O.COc1cc(C(=O)O)ccc1OCC(N)=O.[C-]#[N+]COc1ccc(C(=O)OC)cc1OC.

What is the InChIKey of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate?

The InChIKey is JJKBUQJCYQIASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN2O6.C11H11NO4.C10H11NO5.C9H10O4/c1-33-22-10-6-18(29-25(22)15-3-5-17(27)16(26)11-15)20(31)8-7-19(30)14-4-9-21(23(12-14)34-2)35-13-24(28)32;1-12-7-16-9-5-4-8(11(13)15-3)6-10(9)14-2;1-15-8-4-6(10(13)14)2-3-7(8)16-5-9(11)12;1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-6,9-12,20,31H,7-8,13H2,1-2H3,(H2,28,32);4-6H,7H2,2-3H3;2-4H,5H2,1H3,(H2,11,12)(H,13,14);3-5,10H,1-2H3.

What are the key properties of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate?

4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate has a molecular weight of 1175.96 g/mol, XLogP of 7.41, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate is sourced from PubChem (CID 158933831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).