2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline

C24H27BFNO2 — CID 155934373

IUPAC2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline
SMILESCc1cccc2ccc(C(CB3OC(C)(C)C(C)(C)O3)c3ccc(F)cc3)nc12
InChIInChI=1S/C24H27BFNO2/c1-16-7-6-8-18-11-14-21(27-22(16)18)20(17-9-12-19(26)13-10-17)15-25-28-23(2,3)24(4,5)29-25/h6-14,20H,15H2,1-5H3
InChIKeyIPSCMWNGWKDHFD-UHFFFAOYSA-N
MW391.30 g/mol
LogP5.91
Rot. Bonds4

About 2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline

2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline (PubChem CID 155934373) has the molecular formula C24H27BFNO2 and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline
PubChem CID155934373
Molecular FormulaC24H27BFNO2
Molecular Weight391.30 g/mol
Exact Mass391.21
IUPAC Name2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline
SMILESCc1cccc2ccc(C(CB3OC(C)(C)C(C)(C)O3)c3ccc(F)cc3)nc12
InChIInChI=1S/C24H27BFNO2/c1-16-7-6-8-18-11-14-21(27-22(16)18)20(17-9-12-19(26)13-10-17)15-25-28-23(2,3)24(4,5)29-25/h6-14,20H,15H2,1-5H3
InChIKeyIPSCMWNGWKDHFD-UHFFFAOYSA-N
XLogP5.91
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline?
The IUPAC name of 2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline (CID 155934373) is 2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline?
The canonical SMILES for 2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline is Cc1cccc2ccc(C(CB3OC(C)(C)C(C)(C)O3)c3ccc(F)cc3)nc12.
What is the InChIKey of 2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline?
The InChIKey is IPSCMWNGWKDHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BFNO2/c1-16-7-6-8-18-11-14-21(27-22(16)18)20(17-9-12-19(26)13-10-17)15-25-28-23(2,3)24(4,5)29-25/h6-14,20H,15H2,1-5H3.
What are the key properties of 2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline?
2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline has a molecular weight of 391.30 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline is sourced from PubChem (CID 155934373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).