[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate

C22H21NO4 — CID 8825277

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)nc3ccccc3c2C)cc1
InChIInChI=1S/C22H21NO4/c1-13-18-7-5-6-8-19(18)23-14(2)20(13)22(25)27-15(3)21(24)16-9-11-17(26-4)12-10-16/h5-12,15H,1-4H3/t15-/m0/s1
InChIKeyHIDDGWPLOCKTES-HNNXBMFYSA-N
MW363.41 g/mol
LogP4.29
Rot. Bonds5

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate (PubChem CID 8825277) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
PubChem CID8825277
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)nc3ccccc3c2C)cc1
InChIInChI=1S/C22H21NO4/c1-13-18-7-5-6-8-19(18)23-14(2)20(13)22(25)27-15(3)21(24)16-9-11-17(26-4)12-10-16/h5-12,15H,1-4H3/t15-/m0/s1
InChIKeyHIDDGWPLOCKTES-HNNXBMFYSA-N
XLogP4.29
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoline-4-carboxylate
CID 42034173
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 55426792
3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate
CID 18276143
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(2-methyl-4-phenylquinolin-3-yl)acetate
CID 18229343
(1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate
CID 42894703
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825302
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592720
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 18122595
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825300

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate (CID 8825277) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate is COc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)nc3ccccc3c2C)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate?
The InChIKey is HIDDGWPLOCKTES-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-13-18-7-5-6-8-19(18)23-14(2)20(13)22(25)27-15(3)21(24)16-9-11-17(26-4)12-10-16/h5-12,15H,1-4H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 8825277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).