7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one

C17H22BNO4 — CID 131748418

IUPAC7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)cc(=O)c2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BNO4/c1-10-7-14(20)11-8-12(15(21-6)9-13(11)19-10)18-22-16(2,3)17(4,5)23-18/h7-9H,1-6H3,(H,19,20)
InChIKeySIAHCGIFTDTFOR-UHFFFAOYSA-N
MW315.18 g/mol
LogP2.14
Rot. Bonds2

About 7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one

7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one (PubChem CID 131748418) has the molecular formula C17H22BNO4 and a molecular weight of 315.18 g/mol. Its IUPAC name is 7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one.

Molecular Properties

Compound Name7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one
PubChem CID131748418
Molecular FormulaC17H22BNO4
Molecular Weight315.18 g/mol
Exact Mass315.16
IUPAC Name7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)cc(=O)c2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BNO4/c1-10-7-14(20)11-8-12(15(21-6)9-13(11)19-10)18-22-16(2,3)17(4,5)23-18/h7-9H,1-6H3,(H,19,20)
InChIKeySIAHCGIFTDTFOR-UHFFFAOYSA-N
XLogP2.14
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one?
The IUPAC name of 7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one (CID 131748418) is 7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one.
What is the SMILES notation for 7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one?
The canonical SMILES for 7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one is COc1cc2[nH]c(C)cc(=O)c2cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one?
The InChIKey is SIAHCGIFTDTFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO4/c1-10-7-14(20)11-8-12(15(21-6)9-13(11)19-10)18-22-16(2,3)17(4,5)23-18/h7-9H,1-6H3,(H,19,20).
What are the key properties of 7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one?
7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one has a molecular weight of 315.18 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinolin-4-one is sourced from PubChem (CID 131748418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).