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

C18H22BNO4 — CID 131748169

IUPACethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
SMILESCCOC(=O)c1ccnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C18H22BNO4/c1-6-22-16(21)13-9-10-20-15-8-7-12(11-14(13)15)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3
InChIKeyUHVSBZBECCEHCS-UHFFFAOYSA-N
MW327.19 g/mol
LogP2.71
Rot. Bonds3

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

ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate (PubChem CID 131748169) has the molecular formula C18H22BNO4 and a molecular weight of 327.19 g/mol. Its IUPAC name is ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
PubChem CID131748169
Molecular FormulaC18H22BNO4
Molecular Weight327.19 g/mol
Exact Mass327.16
IUPAC Nameethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
SMILESCCOC(=O)c1ccnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C18H22BNO4/c1-6-22-16(21)13-9-10-20-15-8-7-12(11-14(13)15)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3
InChIKeyUHVSBZBECCEHCS-UHFFFAOYSA-N
XLogP2.71
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 52.71
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 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate
CID 123951547
2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]propan-2-ol
CID 175991327
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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
CID 21111505
ethyl 9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluorene-2-carboxylate
CID 155761122
ethane;ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate
CID 178093156
ethyl 6-[2-(diethylamino)ethoxy]quinoline-4-carboxylate;hydrochloride
CID 54602049
ethyl 6-[2-(diethylamino)ethoxy]quinoline-4-carboxylate;dihydrochloride
CID 131882963
methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 178177095

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate?
The IUPAC name of ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate (CID 131748169) is ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate?
The canonical SMILES for ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate is CCOC(=O)c1ccnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate?
The InChIKey is UHVSBZBECCEHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO4/c1-6-22-16(21)13-9-10-20-15-8-7-12(11-14(13)15)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate?
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate has a molecular weight of 327.19 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 131748169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).