4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid

C28H22BCl3N2O4 — CID 161220400

IUPAC4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid
SMILESC=Cc1cnc(-c2ccc(C=O)cc2)c(Cl)c1.C=Cc1cnc(Cl)c(Cl)c1.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C14H10ClNO.C7H7BO3.C7H5Cl2N/c1-2-10-7-13(15)14(16-8-10)12-5-3-11(9-17)4-6-12;9-5-6-1-3-7(4-2-6)8(10)11;1-2-5-3-6(8)7(9)10-4-5/h2-9H,1H2;1-5,10-11H;2-4H,1H2
InChIKeyUXKRFVFLYQKAPM-UHFFFAOYSA-N
MW567.67 g/mol
LogP6.07
Rot. Bonds6

About 4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid

4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid (PubChem CID 161220400) has the molecular formula C28H22BCl3N2O4 and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid.

Molecular Properties

Compound Name4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid
PubChem CID161220400
Molecular FormulaC28H22BCl3N2O4
Molecular Weight567.67 g/mol
Exact Mass566.07
IUPAC Name4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid
SMILESC=Cc1cnc(-c2ccc(C=O)cc2)c(Cl)c1.C=Cc1cnc(Cl)c(Cl)c1.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C14H10ClNO.C7H7BO3.C7H5Cl2N/c1-2-10-7-13(15)14(16-8-10)12-5-3-11(9-17)4-6-12;9-5-6-1-3-7(4-2-6)8(10)11;1-2-5-3-6(8)7(9)10-4-5/h2-9H,1H2;1-5,10-11H;2-4H,1H2
InChIKeyUXKRFVFLYQKAPM-UHFFFAOYSA-N
XLogP6.07
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 56.07
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'}

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Related Compounds

Chlorphenyl-(4-pyridyl)-keton
CID 129646707
4-Chlorphenyl-(4-pyridyl)-keton
CID 129646742
3-Chlorphenyl-(4-pyridyl)-keton
CID 129646746
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
4,4'-([2,2'-Bipyridine]-5,5'-diyl)dibenzaldehyde
CID 11057589
4-(5-Chloro-2-phenyl-3-pyridinyl)benzamide
CID 11594729
4-(3-Chloropyridin-2-yl)benzaldehyde
CID 53426238
4-(5-Chloro-3-phenyl-1,6-naphthyridin-2-yl)benzaldehyde
CID 57500732
4-(3-Chloro-5-vinylpyridin-2-yl)benzaldehyde
CID 57825698
2-(2,5-Dichlorophenyl)-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde
CID 58037947
2-Chloro-4-(6-pyridin-2-yl-2-pyridinyl)benzaldehyde
CID 58038233

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid?
The IUPAC name of 4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid (CID 161220400) is 4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid.
What is the SMILES notation for 4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid?
The canonical SMILES for 4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid is C=Cc1cnc(-c2ccc(C=O)cc2)c(Cl)c1.C=Cc1cnc(Cl)c(Cl)c1.O=Cc1ccc(B(O)O)cc1.
What is the InChIKey of 4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid?
The InChIKey is UXKRFVFLYQKAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO.C7H7BO3.C7H5Cl2N/c1-2-10-7-13(15)14(16-8-10)12-5-3-11(9-17)4-6-12;9-5-6-1-3-7(4-2-6)8(10)11;1-2-5-3-6(8)7(9)10-4-5/h2-9H,1H2;1-5,10-11H;2-4H,1H2.
What are the key properties of 4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid?
4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid has a molecular weight of 567.67 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-ethenyl-2-pyridinyl)benzaldehyde;2,3-dichloro-5-ethenylpyridine;(4-formylphenyl)boronic acid is sourced from PubChem (CID 161220400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).