2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide

C23H16BrClN2O — CID 5095300

IUPAC2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C23H16BrClN2O/c1-14-19(25)6-4-8-20(14)27-23(28)18-13-22(15-9-11-16(24)12-10-15)26-21-7-3-2-5-17(18)21/h2-13H,1H3,(H,27,28)
InChIKeyYCQRESHVQKIYHT-UHFFFAOYSA-N
MW451.75 g/mol
LogP6.88
Rot. Bonds3

About 2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide

2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide (PubChem CID 5095300) has the molecular formula C23H16BrClN2O and a molecular weight of 451.75 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide
PubChem CID5095300
Molecular FormulaC23H16BrClN2O
Molecular Weight451.75 g/mol
Exact Mass450.01
IUPAC Name2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C23H16BrClN2O/c1-14-19(25)6-4-8-20(14)27-23(28)18-13-22(15-9-11-16(24)12-10-15)26-21-7-3-2-5-17(18)21/h2-13H,1H3,(H,27,28)
InChIKeyYCQRESHVQKIYHT-UHFFFAOYSA-N
XLogP6.88
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.75
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide (CID 5095300) is 2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide is Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide?
The InChIKey is YCQRESHVQKIYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN2O/c1-14-19(25)6-4-8-20(14)27-23(28)18-13-22(15-9-11-16(24)12-10-15)26-21-7-3-2-5-17(18)21/h2-13H,1H3,(H,27,28).
What are the key properties of 2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide?
2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide has a molecular weight of 451.75 g/mol, XLogP of 6.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 5095300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).