(4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate

C23H15BrClNO2 — CID 2063976

IUPAC(4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C23H15BrClNO2/c1-14-2-9-18(10-3-14)28-23(27)20-13-22(15-4-7-17(25)8-5-15)26-21-11-6-16(24)12-19(20)21/h2-13H,1H3
InChIKeyWEOSAAZLQUDRNQ-UHFFFAOYSA-N
MW452.74 g/mol
LogP6.85
Rot. Bonds3

About (4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate

(4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 2063976) has the molecular formula C23H15BrClNO2 and a molecular weight of 452.74 g/mol. Its IUPAC name is (4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID2063976
Molecular FormulaC23H15BrClNO2
Molecular Weight452.74 g/mol
Exact Mass451.00
IUPAC Name(4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C23H15BrClNO2/c1-14-2-9-18(10-3-14)28-23(27)20-13-22(15-4-7-17(25)8-5-15)26-21-11-6-16(24)12-19(20)21/h2-13H,1H3
InChIKeyWEOSAAZLQUDRNQ-UHFFFAOYSA-N
XLogP6.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.74
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of (4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate (CID 2063976) is (4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for (4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for (4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate is Cc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)cc1.
What is the InChIKey of (4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is WEOSAAZLQUDRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClNO2/c1-14-2-9-18(10-3-14)28-23(27)20-13-22(15-4-7-17(25)8-5-15)26-21-11-6-16(24)12-19(20)21/h2-13H,1H3.
What are the key properties of (4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate?
(4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 452.74 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2063976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).