potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate

C26H26Cl2F2IKN4O3 — CID 160806451

IUPACpotassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].Fc1cnc(Cl)cc1I.Nc1ccc(O)cc1.Nc1ccc(Oc2cc(Cl)ncc2F)cc1.[K+]
InChIInChI=1S/C11H8ClFN2O.C6H7NO.C5H2ClFIN.C4H9O.K/c12-11-5-10(9(13)6-15-11)16-8-3-1-7(14)2-4-8;7-5-1-3-6(8)4-2-5;6-5-1-4(8)3(7)2-9-5;1-4(2,3)5;/h1-6H,14H2;1-4,8H,7H2;1-2H;1-3H3;/q;;;-1;+1
InChIKeySDTCQFLJYUJCLI-UHFFFAOYSA-N
MW717.42 g/mol
LogP3.85
Rot. Bonds2

About potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate

potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate (PubChem CID 160806451) has the molecular formula C26H26Cl2F2IKN4O3 and a molecular weight of 717.42 g/mol. Its IUPAC name is potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate
PubChem CID160806451
Molecular FormulaC26H26Cl2F2IKN4O3
Molecular Weight717.42 g/mol
Exact Mass716.00
IUPAC Namepotassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].Fc1cnc(Cl)cc1I.Nc1ccc(O)cc1.Nc1ccc(Oc2cc(Cl)ncc2F)cc1.[K+]
InChIInChI=1S/C11H8ClFN2O.C6H7NO.C5H2ClFIN.C4H9O.K/c12-11-5-10(9(13)6-15-11)16-8-3-1-7(14)2-4-8;7-5-1-3-6(8)4-2-5;6-5-1-4(8)3(7)2-9-5;1-4(2,3)5;/h1-6H,14H2;1-4,8H,7H2;1-2H;1-3H3;/q;;;-1;+1
InChIKeySDTCQFLJYUJCLI-UHFFFAOYSA-N
XLogP3.85
TPSA130.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.42
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate?
The IUPAC name of potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate (CID 160806451) is potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate.
What is the SMILES notation for potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate?
The canonical SMILES for potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate is CC(C)(C)[O-].Fc1cnc(Cl)cc1I.Nc1ccc(O)cc1.Nc1ccc(Oc2cc(Cl)ncc2F)cc1.[K+].
What is the InChIKey of potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate?
The InChIKey is SDTCQFLJYUJCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O.C6H7NO.C5H2ClFIN.C4H9O.K/c12-11-5-10(9(13)6-15-11)16-8-3-1-7(14)2-4-8;7-5-1-3-6(8)4-2-5;6-5-1-4(8)3(7)2-9-5;1-4(2,3)5;/h1-6H,14H2;1-4,8H,7H2;1-2H;1-3H3;/q;;;-1;+1.
What are the key properties of potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate?
potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate has a molecular weight of 717.42 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4-aminophenol;2-chloro-5-fluoro-4-iodopyridine;4-[(2-chloro-5-fluoro-4-pyridinyl)oxy]aniline;2-methylpropan-2-olate is sourced from PubChem (CID 160806451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).