ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C36H38BBrN2O8 — CID 157412662

IUPACethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(C=O)cc2)OC1(C)C.CCOC(=O)c1cc(-c2ccc(C=O)cc2)ccn1.CCOC(=O)c1cc(Br)ccn1
InChIInChI=1S/C15H13NO3.C13H17BO3.C8H8BrNO2/c1-2-19-15(18)14-9-13(7-8-16-14)12-5-3-11(10-17)4-6-12;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-2-12-8(11)7-5-6(9)3-4-10-7/h3-10H,2H2,1H3;5-9H,1-4H3;3-5H,2H2,1H3
InChIKeyBOLUBXCDHXAMLY-UHFFFAOYSA-N
MW717.42 g/mol
LogP6.56
Rot. Bonds8

About ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 157412662) has the molecular formula C36H38BBrN2O8 and a molecular weight of 717.42 g/mol. Its IUPAC name is ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Nameethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID157412662
Molecular FormulaC36H38BBrN2O8
Molecular Weight717.42 g/mol
Exact Mass716.19
IUPAC Nameethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(C=O)cc2)OC1(C)C.CCOC(=O)c1cc(-c2ccc(C=O)cc2)ccn1.CCOC(=O)c1cc(Br)ccn1
InChIInChI=1S/C15H13NO3.C13H17BO3.C8H8BrNO2/c1-2-19-15(18)14-9-13(7-8-16-14)12-5-3-11(10-17)4-6-12;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-2-12-8(11)7-5-6(9)3-4-10-7/h3-10H,2H2,1H3;5-9H,1-4H3;3-5H,2H2,1H3
InChIKeyBOLUBXCDHXAMLY-UHFFFAOYSA-N
XLogP6.56
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.42
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid
CID 159230774
Methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
CID 159375006
Tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 161987841
[(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
CID 169018233
1,1,1-Trifluorooctan-2-yl 5-[4-[6-(1,1,1-trifluorooctan-2-yloxycarbonyl)-3-pyridinyl]phenyl]pyridine-2-carboxylate
CID 169757648
[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
CID 170080460
[(2R)-octan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
CID 170080532
ethyl 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
CID 170080856
[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
CID 170081039
Methyl 6-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-2-carboxylate
CID 101796185
Cyanomethyl 5-[(3-bromophenyl)-diphenylmethyl]pyridine-2-carboxylate
CID 21333403
Methyl 5-(4-Ethylphenyl)-6-(pyridin-4-yl)pyridine-2-carboxylate
CID 24752879

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 157412662) is ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2ccc(C=O)cc2)OC1(C)C.CCOC(=O)c1cc(-c2ccc(C=O)cc2)ccn1.CCOC(=O)c1cc(Br)ccn1.
What is the InChIKey of ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is BOLUBXCDHXAMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3.C13H17BO3.C8H8BrNO2/c1-2-19-15(18)14-9-13(7-8-16-14)12-5-3-11(10-17)4-6-12;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-2-12-8(11)7-5-6(9)3-4-10-7/h3-10H,2H2,1H3;5-9H,1-4H3;3-5H,2H2,1H3.
What are the key properties of ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 717.42 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 157412662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).