(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate

C27H23NO4 — CID 2906526

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OC(C)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1
InChIInChI=1S/C27H23NO4/c1-17-8-7-11-22-23(27(30)32-18(2)26(29)20-9-5-4-6-10-20)16-24(28-25(17)22)19-12-14-21(31-3)15-13-19/h4-16,18H,1-3H3
InChIKeyDHPZTEYMJVIPOR-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.65
Rot. Bonds6

About (1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate

(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate (PubChem CID 2906526) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
PubChem CID2906526
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OC(C)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1
InChIInChI=1S/C27H23NO4/c1-17-8-7-11-22-23(27(30)32-18(2)26(29)20-9-5-4-6-10-20)16-24(28-25(17)22)19-12-14-21(31-3)15-13-19/h4-16,18H,1-3H3
InChIKeyDHPZTEYMJVIPOR-UHFFFAOYSA-N
XLogP5.65
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 40796256
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
(1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5002694
[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3730107
[(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
CID 41284542
[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3848079
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
(4-methylphenyl) 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
CID 3837773
(4-methylphenyl) 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
CID 5159721
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 3254000
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 5134628
[(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 40873171

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate (CID 2906526) is (1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OC(C)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate?
The InChIKey is DHPZTEYMJVIPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c1-17-8-7-11-22-23(27(30)32-18(2)26(29)20-9-5-4-6-10-20)16-24(28-25(17)22)19-12-14-21(31-3)15-13-19/h4-16,18H,1-3H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 2906526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).