3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one

C19H23BFNO4 — CID 171111804

IUPAC3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one
SMILESCOc1ccc2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)c(=O)n(C)c2c1
InChIInChI=1S/C19H23BFNO4/c1-18(2)19(3,4)26-20(25-18)16(21)10-13-9-12-7-8-14(24-6)11-15(12)22(5)17(13)23/h7-11H,1-6H3
InChIKeyWOPBXCYIPOOSTN-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.49
Rot. Bonds3

About 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one

3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one (PubChem CID 171111804) has the molecular formula C19H23BFNO4 and a molecular weight of 359.21 g/mol. Its IUPAC name is 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one
PubChem CID171111804
Molecular FormulaC19H23BFNO4
Molecular Weight359.21 g/mol
Exact Mass359.17
IUPAC Name3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one
SMILESCOc1ccc2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)c(=O)n(C)c2c1
InChIInChI=1S/C19H23BFNO4/c1-18(2)19(3,4)26-20(25-18)16(21)10-13-9-12-7-8-14(24-6)11-15(12)22(5)17(13)23/h7-11H,1-6H3
InChIKeyWOPBXCYIPOOSTN-UHFFFAOYSA-N
XLogP3.49
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one?
The IUPAC name of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one (CID 171111804) is 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one is COc1ccc2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)c(=O)n(C)c2c1.
What is the InChIKey of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one?
The InChIKey is WOPBXCYIPOOSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BFNO4/c1-18(2)19(3,4)26-20(25-18)16(21)10-13-9-12-7-8-14(24-6)11-15(12)22(5)17(13)23/h7-11H,1-6H3.
What are the key properties of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one?
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one has a molecular weight of 359.21 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-7-methoxy-1-methylquinolin-2-one is sourced from PubChem (CID 171111804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).