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

C23H17BrN2O — CID 1122096

IUPACN-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccccc3Br)c3ccccc3n2)cc1
InChIInChI=1S/C23H17BrN2O/c1-15-10-12-16(13-11-15)22-14-18(17-6-2-4-8-20(17)25-22)23(27)26-21-9-5-3-7-19(21)24/h2-14H,1H3,(H,26,27)
InChIKeyKBKVUJCGAWACLV-UHFFFAOYSA-N
MW417.31 g/mol
LogP6.23
Rot. Bonds3

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

N-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 1122096) has the molecular formula C23H17BrN2O and a molecular weight of 417.31 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID1122096
Molecular FormulaC23H17BrN2O
Molecular Weight417.31 g/mol
Exact Mass416.05
IUPAC NameN-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccccc3Br)c3ccccc3n2)cc1
InChIInChI=1S/C23H17BrN2O/c1-15-10-12-16(13-11-15)22-14-18(17-6-2-4-8-20(17)25-22)23(27)26-21-9-5-3-7-19(21)24/h2-14H,1H3,(H,26,27)
InChIKeyKBKVUJCGAWACLV-UHFFFAOYSA-N
XLogP6.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide (CID 1122096) is N-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3ccccc3Br)c3ccccc3n2)cc1.
What is the InChIKey of N-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is KBKVUJCGAWACLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O/c1-15-10-12-16(13-11-15)22-14-18(17-6-2-4-8-20(17)25-22)23(27)26-21-9-5-3-7-19(21)24/h2-14H,1H3,(H,26,27).
What are the key properties of N-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide?
N-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 417.31 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 1122096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).