ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate

C19H24BNO4 — CID 123951547

IUPACethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2cc1C
InChIInChI=1S/C19H24BNO4/c1-7-23-17(22)16-12(2)10-13-11-14(8-9-15(13)21-16)20-24-18(3,4)19(5,6)25-20/h8-11H,7H2,1-6H3
InChIKeyBQVUZWBRUAUMHJ-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.02
Rot. Bonds3

About ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate

ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate (PubChem CID 123951547) has the molecular formula C19H24BNO4 and a molecular weight of 341.22 g/mol. Its IUPAC name is ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate
PubChem CID123951547
Molecular FormulaC19H24BNO4
Molecular Weight341.22 g/mol
Exact Mass341.18
IUPAC Nameethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2cc1C
InChIInChI=1S/C19H24BNO4/c1-7-23-17(22)16-12(2)10-13-11-14(8-9-15(13)21-16)20-24-18(3,4)19(5,6)25-20/h8-11H,7H2,1-6H3
InChIKeyBQVUZWBRUAUMHJ-UHFFFAOYSA-N
XLogP3.02
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
CID 11522800
ethyl 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 131439092
ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 135741445
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
CID 21111505
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 131748169
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[1,5-a]pyridine-3-carboxylate
CID 170634291
2-methyl-3-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 176514533
ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate
CID 169401731
ethyl 9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carboxylate
CID 155761122
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate?
The IUPAC name of ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate (CID 123951547) is ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate is CCOC(=O)c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2cc1C.
What is the InChIKey of ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate?
The InChIKey is BQVUZWBRUAUMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO4/c1-7-23-17(22)16-12(2)10-13-11-14(8-9-15(13)21-16)20-24-18(3,4)19(5,6)25-20/h8-11H,7H2,1-6H3.
What are the key properties of ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate?
ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate has a molecular weight of 341.22 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate is sourced from PubChem (CID 123951547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).