[(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate

C28H24BrNO4 — CID 40873171

IUPAC[(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate
SMILESCC[C@H](OC(=O)c1cc(-c2cccc(OC)c2)nc2c(C)cc(Br)cc12)C(=O)c1ccccc1
InChIInChI=1S/C28H24BrNO4/c1-4-25(27(31)18-9-6-5-7-10-18)34-28(32)23-16-24(19-11-8-12-21(14-19)33-3)30-26-17(2)13-20(29)15-22(23)26/h5-16,25H,4H2,1-3H3/t25-/m0/s1
InChIKeyQUIDGKPIHHWYCO-VWLOTQADSA-N
MW518.41 g/mol
LogP6.80
Rot. Bonds7

About [(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate

[(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate (PubChem CID 40873171) has the molecular formula C28H24BrNO4 and a molecular weight of 518.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate
PubChem CID40873171
Molecular FormulaC28H24BrNO4
Molecular Weight518.41 g/mol
Exact Mass517.09
IUPAC Name[(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate
SMILESCC[C@H](OC(=O)c1cc(-c2cccc(OC)c2)nc2c(C)cc(Br)cc12)C(=O)c1ccccc1
InChIInChI=1S/C28H24BrNO4/c1-4-25(27(31)18-9-6-5-7-10-18)34-28(32)23-16-24(19-11-8-12-21(14-19)33-3)30-26-17(2)13-20(29)15-22(23)26/h5-16,25H,4H2,1-3H3/t25-/m0/s1
InChIKeyQUIDGKPIHHWYCO-VWLOTQADSA-N
XLogP6.80
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
CID 41284542
(1-oxo-1-phenylbutan-2-yl) 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 19646699
(1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19646281
(2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 17260647
(4-methoxyphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261073
(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 2906526
6-bromo-N-(3-methoxyphenyl)-8-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 19646657
(3,5-dimethylphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648301
(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5048982
2-(3-methoxyphenyl)-6,8-dimethyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 19647752
6-bromo-8-methyl-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 60984137
ethyl 4-[[2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl]amino]benzoate
CID 19647745

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate (CID 40873171) is [(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate is CC[C@H](OC(=O)c1cc(-c2cccc(OC)c2)nc2c(C)cc(Br)cc12)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate?
The InChIKey is QUIDGKPIHHWYCO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24BrNO4/c1-4-25(27(31)18-9-6-5-7-10-18)34-28(32)23-16-24(19-11-8-12-21(14-19)33-3)30-26-17(2)13-20(29)15-22(23)26/h5-16,25H,4H2,1-3H3/t25-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate?
[(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate has a molecular weight of 518.41 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 40873171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).