3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid

C85H61Br3F7N9O24 — CID 159116133

IUPAC3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid
SMILESCOc1c(-c2cccc(C(=O)O)c2)cc(F)cc1[N+](=O)[O-].COc1c(Br)cc(F)cc1[N+](=O)[O-].Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cc(F)cc(-c2cccc(C(=O)O)c2)c1O.Nc1cc(F)cc(-c2cccc(C(=O)O)c2)c1O.O=C(O)c1cccc(-c2cc(F)cc([N+](=O)[O-])c2O)c1.O=[N+]([O-])c1cc(F)cc(Br)c1O.Oc1ccc(F)cc1Br
InChIInChI=1S/C26H21FN4O4.C14H10FNO5.C13H8FNO5.C13H10FNO3.C7H5BrFNO3.C6H3BrFNO3.C6H4BrFO/c1-14-23(25(33)31(30-14)20-9-8-15-4-2-5-16(15)11-20)29-28-22-13-19(27)12-21(24(22)32)17-6-3-7-18(10-17)26(34)35;1-21-13-11(6-10(15)7-12(13)16(19)20)8-3-2-4-9(5-8)14(17)18;14-9-5-10(12(16)11(6-9)15(19)20)7-2-1-3-8(4-7)13(17)18;14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18;1-13-7-5(8)2-4(9)3-6(7)10(11)12;7-4-1-3(8)2-5(6(4)10)9(11)12;7-5-3-4(8)1-2-6(5)9/h3,6-13,30,32H,2,4-5H2,1H3,(H,34,35);2-7H,1H3,(H,17,18);1-6,16H,(H,17,18);1-6,16H,15H2,(H,17,18);2-3H,1H3;1-2,10H;1-3,9H/b29-28+;;;;;;
InChIKeyFDHUZGKMZMAWAO-PAGOPINCSA-N
MW1965.16 g/mol
LogP20.98
Rot. Bonds17

About 3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid

3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid (PubChem CID 159116133) has the molecular formula C85H61Br3F7N9O24 and a molecular weight of 1965.16 g/mol. Its IUPAC name is 3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid.

Molecular Properties

Compound Name3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid
PubChem CID159116133
Molecular FormulaC85H61Br3F7N9O24
Molecular Weight1965.16 g/mol
Exact Mass1961.13
IUPAC Name3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid
SMILESCOc1c(-c2cccc(C(=O)O)c2)cc(F)cc1[N+](=O)[O-].COc1c(Br)cc(F)cc1[N+](=O)[O-].Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cc(F)cc(-c2cccc(C(=O)O)c2)c1O.Nc1cc(F)cc(-c2cccc(C(=O)O)c2)c1O.O=C(O)c1cccc(-c2cc(F)cc([N+](=O)[O-])c2O)c1.O=[N+]([O-])c1cc(F)cc(Br)c1O.Oc1ccc(F)cc1Br
InChIInChI=1S/C26H21FN4O4.C14H10FNO5.C13H8FNO5.C13H10FNO3.C7H5BrFNO3.C6H3BrFNO3.C6H4BrFO/c1-14-23(25(33)31(30-14)20-9-8-15-4-2-5-16(15)11-20)29-28-22-13-19(27)12-21(24(22)32)17-6-3-7-18(10-17)26(34)35;1-21-13-11(6-10(15)7-12(13)16(19)20)8-3-2-4-9(5-8)14(17)18;14-9-5-10(12(16)11(6-9)15(19)20)7-2-1-3-8(4-7)13(17)18;14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18;1-13-7-5(8)2-4(9)3-6(7)10(11)12;7-4-1-3(8)2-5(6(4)10)9(11)12;7-5-3-4(8)1-2-6(5)9/h3,6-13,30,32H,2,4-5H2,1H3,(H,34,35);2-7H,1H3,(H,17,18);1-6,16H,(H,17,18);1-6,16H,15H2,(H,17,18);2-3H,1H3;1-2,10H;1-3,9H/b29-28+;;;;;;
InChIKeyFDHUZGKMZMAWAO-PAGOPINCSA-N
XLogP20.98
TPSA529.90 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001965.16
LogP ≤ 520.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid?
The IUPAC name of 3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid (CID 159116133) is 3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid.
What is the SMILES notation for 3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid?
The canonical SMILES for 3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid is COc1c(-c2cccc(C(=O)O)c2)cc(F)cc1[N+](=O)[O-].COc1c(Br)cc(F)cc1[N+](=O)[O-].Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cc(F)cc(-c2cccc(C(=O)O)c2)c1O.Nc1cc(F)cc(-c2cccc(C(=O)O)c2)c1O.O=C(O)c1cccc(-c2cc(F)cc([N+](=O)[O-])c2O)c1.O=[N+]([O-])c1cc(F)cc(Br)c1O.Oc1ccc(F)cc1Br.
What is the InChIKey of 3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid?
The InChIKey is FDHUZGKMZMAWAO-PAGOPINCSA-N. The full InChI is InChI=1S/C26H21FN4O4.C14H10FNO5.C13H8FNO5.C13H10FNO3.C7H5BrFNO3.C6H3BrFNO3.C6H4BrFO/c1-14-23(25(33)31(30-14)20-9-8-15-4-2-5-16(15)11-20)29-28-22-13-19(27)12-21(24(22)32)17-6-3-7-18(10-17)26(34)35;1-21-13-11(6-10(15)7-12(13)16(19)20)8-3-2-4-9(5-8)14(17)18;14-9-5-10(12(16)11(6-9)15(19)20)7-2-1-3-8(4-7)13(17)18;14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18;1-13-7-5(8)2-4(9)3-6(7)10(11)12;7-4-1-3(8)2-5(6(4)10)9(11)12;7-5-3-4(8)1-2-6(5)9/h3,6-13,30,32H,2,4-5H2,1H3,(H,34,35);2-7H,1H3,(H,17,18);1-6,16H,(H,17,18);1-6,16H,15H2,(H,17,18);2-3H,1H3;1-2,10H;1-3,9H/b29-28+;;;;;;.
What are the key properties of 3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid?
3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid has a molecular weight of 1965.16 g/mol, XLogP of 20.98, 17 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid is sourced from PubChem (CID 159116133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).