[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate

C26H21NO3 — CID 1217833

IUPAC[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C26H21NO3/c1-17-12-14-19(15-13-17)24-16-22(21-10-6-7-11-23(21)27-24)26(29)30-18(2)25(28)20-8-4-3-5-9-20/h3-16,18H,1-2H3/t18-/m1/s1
InChIKeyLWQQQMAGLYQYBS-GOSISDBHSA-N
MW395.46 g/mol
LogP5.64
Rot. Bonds5

About [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate

[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 1217833) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID1217833
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C26H21NO3/c1-17-12-14-19(15-13-17)24-16-22(21-10-6-7-11-23(21)27-24)26(29)30-18(2)25(28)20-8-4-3-5-9-20/h3-16,18H,1-2H3/t18-/m1/s1
InChIKeyLWQQQMAGLYQYBS-GOSISDBHSA-N
XLogP5.64
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 40796256
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 5134628
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
(1-oxo-1-phenylpropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 5182622
(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 2906526
[(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 25362845
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7395332
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135766643
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3836640
(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
CID 16568800
[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3730107
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate
CID 3589925

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate (CID 1217833) is [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is LWQQQMAGLYQYBS-GOSISDBHSA-N. The full InChI is InChI=1S/C26H21NO3/c1-17-12-14-19(15-13-17)24-16-22(21-10-6-7-11-23(21)27-24)26(29)30-18(2)25(28)20-8-4-3-5-9-20/h3-16,18H,1-2H3/t18-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate?
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 1217833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).