(3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol

C57H44BCl4IN4O5 — CID 165021469

IUPAC(3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol
SMILESCc1cc(-c2cc(-c3ccccc3)ccn2)ccc1O.Clc1cc(-c2ccccc2)ccn1.Clc1cc(I)ccn1.OB(O)c1ccc(O)c(Cl)c1.Oc1ccc(-c2cc(-c3ccccc3)ccn2)cc1Cl
InChIInChI=1S/C18H15NO.C17H12ClNO.C11H8ClN.C6H6BClO3.C5H3ClIN/c1-13-11-16(7-8-18(13)20)17-12-15(9-10-19-17)14-5-3-2-4-6-14;18-15-10-14(6-7-17(15)20)16-11-13(8-9-19-16)12-4-2-1-3-5-12;12-11-8-10(6-7-13-11)9-4-2-1-3-5-9;8-5-3-4(7(10)11)1-2-6(5)9;6-5-3-4(7)1-2-8-5/h2-12,20H,1H3;1-11,20H;1-8H;1-3,9-11H;1-3H
InChIKeyLFLGLBPMYQYSKQ-UHFFFAOYSA-N
MW1144.53 g/mol
LogP14.67
Rot. Bonds6

About (3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol

(3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol (PubChem CID 165021469) has the molecular formula C57H44BCl4IN4O5 and a molecular weight of 1144.53 g/mol. Its IUPAC name is (3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol.

Molecular Properties

Compound Name(3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol
PubChem CID165021469
Molecular FormulaC57H44BCl4IN4O5
Molecular Weight1144.53 g/mol
Exact Mass1142.12
IUPAC Name(3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol
SMILESCc1cc(-c2cc(-c3ccccc3)ccn2)ccc1O.Clc1cc(-c2ccccc2)ccn1.Clc1cc(I)ccn1.OB(O)c1ccc(O)c(Cl)c1.Oc1ccc(-c2cc(-c3ccccc3)ccn2)cc1Cl
InChIInChI=1S/C18H15NO.C17H12ClNO.C11H8ClN.C6H6BClO3.C5H3ClIN/c1-13-11-16(7-8-18(13)20)17-12-15(9-10-19-17)14-5-3-2-4-6-14;18-15-10-14(6-7-17(15)20)16-11-13(8-9-19-16)12-4-2-1-3-5-12;12-11-8-10(6-7-13-11)9-4-2-1-3-5-9;8-5-3-4(7(10)11)1-2-6(5)9;6-5-3-4(7)1-2-8-5/h2-12,20H,1H3;1-11,20H;1-8H;1-3,9-11H;1-3H
InChIKeyLFLGLBPMYQYSKQ-UHFFFAOYSA-N
XLogP14.67
TPSA152.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.53
LogP ≤ 514.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol?
The IUPAC name of (3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol (CID 165021469) is (3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol.
What is the SMILES notation for (3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol?
The canonical SMILES for (3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol is Cc1cc(-c2cc(-c3ccccc3)ccn2)ccc1O.Clc1cc(-c2ccccc2)ccn1.Clc1cc(I)ccn1.OB(O)c1ccc(O)c(Cl)c1.Oc1ccc(-c2cc(-c3ccccc3)ccn2)cc1Cl.
What is the InChIKey of (3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol?
The InChIKey is LFLGLBPMYQYSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO.C17H12ClNO.C11H8ClN.C6H6BClO3.C5H3ClIN/c1-13-11-16(7-8-18(13)20)17-12-15(9-10-19-17)14-5-3-2-4-6-14;18-15-10-14(6-7-17(15)20)16-11-13(8-9-19-16)12-4-2-1-3-5-12;12-11-8-10(6-7-13-11)9-4-2-1-3-5-9;8-5-3-4(7(10)11)1-2-6(5)9;6-5-3-4(7)1-2-8-5/h2-12,20H,1H3;1-11,20H;1-8H;1-3,9-11H;1-3H.
What are the key properties of (3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol?
(3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol has a molecular weight of 1144.53 g/mol, XLogP of 14.67, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxyphenyl)boronic acid;2-chloro-4-iodopyridine;2-chloro-4-phenylpyridine;2-chloro-4-(4-phenyl-2-pyridinyl)phenol;2-methyl-4-(4-phenyl-2-pyridinyl)phenol is sourced from PubChem (CID 165021469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).