(1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate

C21H19NO4 — CID 42894703

IUPAC(1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OC(C)C(=O)c3ccccc3)c(C)nc2c1
InChIInChI=1S/C21H19NO4/c1-13-18(11-16-9-10-17(25-3)12-19(16)22-13)21(24)26-14(2)20(23)15-7-5-4-6-8-15/h4-12,14H,1-3H3
InChIKeyWDBCSXRWLIRXRJ-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.98
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate

(1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate (PubChem CID 42894703) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate
PubChem CID42894703
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OC(C)C(=O)c3ccccc3)c(C)nc2c1
InChIInChI=1S/C21H19NO4/c1-13-18(11-16-9-10-17(25-3)12-19(16)22-13)21(24)26-14(2)20(23)15-7-5-4-6-8-15/h4-12,14H,1-3H3
InChIKeyWDBCSXRWLIRXRJ-UHFFFAOYSA-N
XLogP3.98
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 7-methoxy-2-methylquinoline-3-carboxylate
CID 55472197
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825277
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoline-4-carboxylate
CID 42034173
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 40796256
(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 2906526
pyridin-2-ylmethyl 7-methoxy-2-methylquinoline-3-carboxylate
CID 18139891
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 42925864
methyl 3-[(7-methoxy-2-methylquinoline-3-carbonyl)amino]benzoate
CID 41499824
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 7648607

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate (CID 42894703) is (1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate is COc1ccc2cc(C(=O)OC(C)C(=O)c3ccccc3)c(C)nc2c1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate?
The InChIKey is WDBCSXRWLIRXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13-18(11-16-9-10-17(25-3)12-19(16)22-13)21(24)26-14(2)20(23)15-7-5-4-6-8-15/h4-12,14H,1-3H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 7-methoxy-2-methylquinoline-3-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.98, 5 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) 7-methoxy-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 42894703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).