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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate

C132H130Br4F4N10O37 — CID 159193601

IUPAC4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate
SMILESCOC(=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)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O.COc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O.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
InChIInChI=1S/2C26H26BrFN2O6.C25H24BrFN2O6.C25H22BrFN2O6.C11H11NO4.C10H11NO5.C9H10O4/c2*1-26(33,11-10-19(31)15-5-7-20(22(13-15)35-3)36-14-24(29)32)23-9-8-21(34-2)25(30-23)16-4-6-18(28)17(27)12-16;2*1-33-22-10-6-18(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/h2*4-9,12-13,33H,10-11,14H2,1-3H3,(H2,29,32);3-6,9-12,20,31H,7-8,13H2,1-2H3,(H2,28,32);3-6,9-12H,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
InChIKeyKOJUONSURDAVOH-UHFFFAOYSA-N
MW2844.13 g/mol
LogP20.59
Rot. Bonds55

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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate (PubChem CID 159193601) has the molecular formula C132H130Br4F4N10O37 and a molecular weight of 2844.13 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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate
PubChem CID159193601
Molecular FormulaC132H130Br4F4N10O37
Molecular Weight2844.13 g/mol
Exact Mass2838.53
IUPAC Name4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate
SMILESCOC(=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)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O.COc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O.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
InChIInChI=1S/2C26H26BrFN2O6.C25H24BrFN2O6.C25H22BrFN2O6.C11H11NO4.C10H11NO5.C9H10O4/c2*1-26(33,11-10-19(31)15-5-7-20(22(13-15)35-3)36-14-24(29)32)23-9-8-21(34-2)25(30-23)16-4-6-18(28)17(27)12-16;2*1-33-22-10-6-18(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/h2*4-9,12-13,33H,10-11,14H2,1-3H3,(H2,29,32);3-6,9-12,20,31H,7-8,13H2,1-2H3,(H2,28,32);3-6,9-12H,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
InChIKeyKOJUONSURDAVOH-UHFFFAOYSA-N
XLogP20.59
TPSA684.45 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds55
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002844.13
LogP ≤ 520.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate with MolForge

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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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate (CID 159193601) 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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-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)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O.COc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O.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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate?
The InChIKey is KOJUONSURDAVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H26BrFN2O6.C25H24BrFN2O6.C25H22BrFN2O6.C11H11NO4.C10H11NO5.C9H10O4/c2*1-26(33,11-10-19(31)15-5-7-20(22(13-15)35-3)36-14-24(29)32)23-9-8-21(34-2)25(30-23)16-4-6-18(28)17(27)12-16;2*1-33-22-10-6-18(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/h2*4-9,12-13,33H,10-11,14H2,1-3H3,(H2,29,32);3-6,9-12,20,31H,7-8,13H2,1-2H3,(H2,28,32);3-6,9-12H,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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate has a molecular weight of 2844.13 g/mol, XLogP of 20.59, 55 rotatable bonds, 10 hydrogen bond donors, and 40 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;bis(2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide);2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide;methyl 4-hydroxy-3-methoxybenzoate;methyl 4-(isocyanomethoxy)-3-methoxybenzoate is sourced from PubChem (CID 159193601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).