2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid

C24H16BCl2F2IN2O4 — CID 159868196

IUPAC2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid
SMILESFc1cnc(Cl)cc1I.O=Cc1ccc(-c2cc(Cl)ncc2F)cc1.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C12H7ClFNO.C7H7BO3.C5H2ClFIN/c13-12-5-10(11(14)6-15-12)9-3-1-8(7-16)2-4-9;9-5-6-1-3-7(4-2-6)8(10)11;6-5-1-4(8)3(7)2-9-5/h1-7H;1-5,10-11H;1-2H
InChIKeyNRZPWUVZSZUNMN-UHFFFAOYSA-N
MW643.02 g/mol
LogP5.01
Rot. Bonds4

About 2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid

2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid (PubChem CID 159868196) has the molecular formula C24H16BCl2F2IN2O4 and a molecular weight of 643.02 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid
PubChem CID159868196
Molecular FormulaC24H16BCl2F2IN2O4
Molecular Weight643.02 g/mol
Exact Mass641.96
IUPAC Name2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid
SMILESFc1cnc(Cl)cc1I.O=Cc1ccc(-c2cc(Cl)ncc2F)cc1.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C12H7ClFNO.C7H7BO3.C5H2ClFIN/c13-12-5-10(11(14)6-15-12)9-3-1-8(7-16)2-4-9;9-5-6-1-3-7(4-2-6)8(10)11;6-5-1-4(8)3(7)2-9-5/h1-7H;1-5,10-11H;1-2H
InChIKeyNRZPWUVZSZUNMN-UHFFFAOYSA-N
XLogP5.01
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.02
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis[2-(6-chloro-3-pyridinyl)-4-(trifluoromethyl)phenyl]methanone
CID 53692870
4-(3-Chlorophenyl)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]butan-1-one
CID 58431510
2-Chloro-5-(5-fluoro-4-methyl-3-pyridinyl)pyridine-4-carbaldehyde
CID 89304419
4-(2-Chloro-5-fluoropyridin-4-yl)benzaldehyde
CID 118008108
Bis(2-chloro-3-fluoro-4-pyridin-3-ylphenyl)methanone
CID 140043059
1,5-Bis(6-chloro-3-pyridinyl)-2,4-bis(3-fluorophenyl)pentan-3-one
CID 151015533
2-Chloro-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 157131465
4-Chloropyridine-3-carbaldehyde;4-(4-methylphenyl)pyridine-3-carbaldehyde;[4-(trifluoromethyl)phenyl]boronic acid
CID 160319312
3-(6-Chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one
CID 163399022
(E)-3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)prop-2-en-1-one
CID 163399029
2-Chloro-5-[4-(trifluoromethyl)phenyl]pyridine-4-carbaldehyde
CID 134619753
2-[4-(4-Chloro-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)ethanone
CID 157794094

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid?
The IUPAC name of 2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid (CID 159868196) is 2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid.
What is the SMILES notation for 2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid?
The canonical SMILES for 2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid is Fc1cnc(Cl)cc1I.O=Cc1ccc(-c2cc(Cl)ncc2F)cc1.O=Cc1ccc(B(O)O)cc1.
What is the InChIKey of 2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid?
The InChIKey is NRZPWUVZSZUNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFNO.C7H7BO3.C5H2ClFIN/c13-12-5-10(11(14)6-15-12)9-3-1-8(7-16)2-4-9;9-5-6-1-3-7(4-2-6)8(10)11;6-5-1-4(8)3(7)2-9-5/h1-7H;1-5,10-11H;1-2H.
What are the key properties of 2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid?
2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid has a molecular weight of 643.02 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-iodopyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde;(4-formylphenyl)boronic acid is sourced from PubChem (CID 159868196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).