[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate

C27H22BrNO3 — CID 3821021

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C27H22BrNO3/c1-16-4-8-19(9-5-16)25-15-23(22-14-21(28)12-13-24(22)29-25)27(31)32-18(3)26(30)20-10-6-17(2)7-11-20/h4-15,18H,1-3H3
InChIKeyHYXQMLQUTGASDF-UHFFFAOYSA-N
MW488.38 g/mol
LogP6.71
Rot. Bonds5

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 3821021) has the molecular formula C27H22BrNO3 and a molecular weight of 488.38 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID3821021
Molecular FormulaC27H22BrNO3
Molecular Weight488.38 g/mol
Exact Mass487.08
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C27H22BrNO3/c1-16-4-8-19(9-5-16)25-15-23(22-14-21(28)12-13-24(22)29-25)27(31)32-18(3)26(30)20-10-6-17(2)7-11-20/h4-15,18H,1-3H3
InChIKeyHYXQMLQUTGASDF-UHFFFAOYSA-N
XLogP6.71
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate (CID 3821021) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is HYXQMLQUTGASDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO3/c1-16-4-8-19(9-5-16)25-15-23(22-14-21(28)12-13-24(22)29-25)27(31)32-18(3)26(30)20-10-6-17(2)7-11-20/h4-15,18H,1-3H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 488.38 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3821021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).