[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate

C28H25NO4 — CID 40796256

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C28H25NO4/c1-17-5-8-21(9-6-17)27(30)19(3)33-28(31)24-16-26(20-10-12-22(32-4)13-11-20)29-25-14-7-18(2)15-23(24)25/h5-16,19H,1-4H3/t19-/m0/s1
InChIKeyJCJAGBAKDIHQIL-IBGZPJMESA-N
MW439.51 g/mol
LogP5.96
Rot. Bonds6

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate (PubChem CID 40796256) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
PubChem CID40796256
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C28H25NO4/c1-17-5-8-21(9-6-17)27(30)19(3)33-28(31)24-16-26(20-10-12-22(32-4)13-11-20)29-25-14-7-18(2)15-23(24)25/h5-16,19H,1-4H3/t19-/m0/s1
InChIKeyJCJAGBAKDIHQIL-IBGZPJMESA-N
XLogP5.96
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 5134628
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4556400
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate
CID 3589925
(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 2906526
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3836640
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4220379
[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 1217063
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
CID 99656711
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 3591091
propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1379079
[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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate (CID 40796256) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
The InChIKey is JCJAGBAKDIHQIL-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25NO4/c1-17-5-8-21(9-6-17)27(30)19(3)33-28(31)24-16-26(20-10-12-22(32-4)13-11-20)29-25-14-7-18(2)15-23(24)25/h5-16,19H,1-4H3/t19-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 40796256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).