(3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane

C21H13BCl2FNO — CID 10000797

IUPAC(3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane
SMILESFc1ccc(B(Oc2cccc3cccnc23)c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C21H13BCl2FNO/c23-17-7-2-6-15(12-17)22(16-9-10-19(25)18(24)13-16)27-20-8-1-4-14-5-3-11-26-21(14)20/h1-13H
InChIKeyPVEHOWNGGJZPHN-UHFFFAOYSA-N
MW396.06 g/mol
LogP4.87
Rot. Bonds4

About (3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane

(3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane (PubChem CID 10000797) has the molecular formula C21H13BCl2FNO and a molecular weight of 396.06 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane
PubChem CID10000797
Molecular FormulaC21H13BCl2FNO
Molecular Weight396.06 g/mol
Exact Mass395.05
IUPAC Name(3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane
SMILESFc1ccc(B(Oc2cccc3cccnc23)c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C21H13BCl2FNO/c23-17-7-2-6-15(12-17)22(16-9-10-19(25)18(24)13-16)27-20-8-1-4-14-5-3-11-26-21(14)20/h1-13H
InChIKeyPVEHOWNGGJZPHN-UHFFFAOYSA-N
XLogP4.87
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.06
LogP ≤ 54.87
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 (3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane?
The IUPAC name of (3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane (CID 10000797) is (3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane?
The canonical SMILES for (3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane is Fc1ccc(B(Oc2cccc3cccnc23)c2cccc(Cl)c2)cc1Cl.
What is the InChIKey of (3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane?
The InChIKey is PVEHOWNGGJZPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BCl2FNO/c23-17-7-2-6-15(12-17)22(16-9-10-19(25)18(24)13-16)27-20-8-1-4-14-5-3-11-26-21(14)20/h1-13H.
What are the key properties of (3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane?
(3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane has a molecular weight of 396.06 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-(3-chlorophenyl)-quinolin-8-yloxyborane is sourced from PubChem (CID 10000797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).