3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid

C32H24BBrN2O8 — CID 167645736

IUPAC3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cc(O)c3ncccc3c2)c1.O=C(O)c1cccc(B(O)O)c1.Oc1cc(Br)cc2cccnc12
InChIInChI=1S/C16H11NO3.C9H6BrNO.C7H7BO4/c18-14-9-13(8-11-5-2-6-17-15(11)14)10-3-1-4-12(7-10)16(19)20;10-7-4-6-2-1-3-11-9(6)8(12)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-9,18H,(H,19,20);1-5,12H;1-4,11-12H,(H,9,10)
InChIKeyPVOUGODXRBQHPL-UHFFFAOYSA-N
MW655.27 g/mol
LogP5.07
Rot. Bonds4

About 3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid

3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid (PubChem CID 167645736) has the molecular formula C32H24BBrN2O8 and a molecular weight of 655.27 g/mol. Its IUPAC name is 3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid.

Molecular Properties

Compound Name3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid
PubChem CID167645736
Molecular FormulaC32H24BBrN2O8
Molecular Weight655.27 g/mol
Exact Mass654.08
IUPAC Name3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cc(O)c3ncccc3c2)c1.O=C(O)c1cccc(B(O)O)c1.Oc1cc(Br)cc2cccnc12
InChIInChI=1S/C16H11NO3.C9H6BrNO.C7H7BO4/c18-14-9-13(8-11-5-2-6-17-15(11)14)10-3-1-4-12(7-10)16(19)20;10-7-4-6-2-1-3-11-9(6)8(12)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-9,18H,(H,19,20);1-5,12H;1-4,11-12H,(H,9,10)
InChIKeyPVOUGODXRBQHPL-UHFFFAOYSA-N
XLogP5.07
TPSA181.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.27
LogP ≤ 55.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[1-(benzylamino)ethenyl]phenyl]quinolin-8-ol
CID 155422779
3-quinolin-7-ylbenzoic acid
CID 81224892
N-(2-fluoro-4-methylphenyl)-3-(8-hydroxyquinolin-6-yl)benzamide
CID 167545651
N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide
CID 155422531
[3-[3-(dimethylamino)propyl]-1,3-diazinan-1-yl]-[3-(8-hydroxyquinolin-6-yl)phenyl]methanone
CID 70679265
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone
CID 69377129
3-pyridin-3-ylbenzoic acid
CID 2795575
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
8-sulfamoylquinoline-6-carboxylic acid
CID 50989782
4-(8-hydroxyquinolin-6-yl)-N-(1-methylazetidin-3-yl)benzamide
CID 171446017
3-(8-hydroxyquinolin-6-yl)-N-[3-(1H-indol-3-yl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]benzamide
CID 155422524

Frequently Asked Questions

What is the IUPAC name of 3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid?
The IUPAC name of 3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid (CID 167645736) is 3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid.
What is the SMILES notation for 3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid?
The canonical SMILES for 3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid is O=C(O)c1cccc(-c2cc(O)c3ncccc3c2)c1.O=C(O)c1cccc(B(O)O)c1.Oc1cc(Br)cc2cccnc12.
What is the InChIKey of 3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid?
The InChIKey is PVOUGODXRBQHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3.C9H6BrNO.C7H7BO4/c18-14-9-13(8-11-5-2-6-17-15(11)14)10-3-1-4-12(7-10)16(19)20;10-7-4-6-2-1-3-11-9(6)8(12)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-9,18H,(H,19,20);1-5,12H;1-4,11-12H,(H,9,10).
What are the key properties of 3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid?
3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid has a molecular weight of 655.27 g/mol, XLogP of 5.07, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-boronobenzoic acid;6-bromoquinolin-8-ol;3-(8-hydroxyquinolin-6-yl)benzoic acid is sourced from PubChem (CID 167645736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).