(4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane

C21H12BCl3FNO — CID 11654875

IUPAC(4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane
SMILESFc1cccc(B(Oc2c(Cl)cc(Cl)c3cccnc23)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H12BCl3FNO/c23-15-8-6-13(7-9-15)22(14-3-1-4-16(26)11-14)28-21-19(25)12-18(24)17-5-2-10-27-20(17)21/h1-12H
InChIKeyQBIDDPCFBZWHJA-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.52
Rot. Bonds4

About (4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane

(4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane (PubChem CID 11654875) has the molecular formula C21H12BCl3FNO and a molecular weight of 430.50 g/mol. Its IUPAC name is (4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane.

Molecular Properties

Compound Name(4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane
PubChem CID11654875
Molecular FormulaC21H12BCl3FNO
Molecular Weight430.50 g/mol
Exact Mass429.01
IUPAC Name(4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane
SMILESFc1cccc(B(Oc2c(Cl)cc(Cl)c3cccnc23)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H12BCl3FNO/c23-15-8-6-13(7-9-15)22(14-3-1-4-16(26)11-14)28-21-19(25)12-18(24)17-5-2-10-27-20(17)21/h1-12H
InChIKeyQBIDDPCFBZWHJA-UHFFFAOYSA-N
XLogP5.52
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane?
The IUPAC name of (4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane (CID 11654875) is (4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane.
What is the SMILES notation for (4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane?
The canonical SMILES for (4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane is Fc1cccc(B(Oc2c(Cl)cc(Cl)c3cccnc23)c2ccc(Cl)cc2)c1.
What is the InChIKey of (4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane?
The InChIKey is QBIDDPCFBZWHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BCl3FNO/c23-15-8-6-13(7-9-15)22(14-3-1-4-16(26)11-14)28-21-19(25)12-18(24)17-5-2-10-27-20(17)21/h1-12H.
What are the key properties of (4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane?
(4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane has a molecular weight of 430.50 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(5,7-dichloroquinolin-8-yl)oxy-(3-fluorophenyl)borane is sourced from PubChem (CID 11654875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).