methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate

C14H13NO4 — CID 82665608

IUPACmethyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cnc2ccc(OC)cc2c1
InChIInChI=1S/C14H13NO4/c1-18-11-3-4-12-9(6-11)5-10(8-15-12)13(16)7-14(17)19-2/h3-6,8H,7H2,1-2H3
InChIKeyXXBKICGMZITZCR-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.99
Rot. Bonds4

About methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate

methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate (PubChem CID 82665608) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate
PubChem CID82665608
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namemethyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cnc2ccc(OC)cc2c1
InChIInChI=1S/C14H13NO4/c1-18-11-3-4-12-9(6-11)5-10(8-15-12)13(16)7-14(17)19-2/h3-6,8H,7H2,1-2H3
InChIKeyXXBKICGMZITZCR-UHFFFAOYSA-N
XLogP1.99
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-6-methoxyquinoline-3-carboxamide
CID 110489941
(6-methoxyquinolin-3-yl)-phenylmethanone
CID 102416724
methyl 2-[cyclopentyl-(6-methoxyquinoline-3-carbonyl)amino]acetate
CID 171676120
methyl 2-[(7-methoxyquinoline-3-carbonyl)amino]acetate
CID 110489898
(6-methoxyquinolin-3-yl)carbamic acid
CID 22326813
6-methoxy-N-morpholin-4-ylquinoline-3-carboxamide
CID 25222844
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate
CID 82665606
ethyl 3-oxo-3-quinolin-3-ylpropanoate
CID 22925293
ethane;(6-methoxyquinolin-3-yl)methanol
CID 174710700
methyl 3-(6-methoxy-2-methylquinolin-4-yl)-3-oxopropanoate
CID 82667452
(1-methylpiperidin-2-yl)methyl 6-methoxyquinoline-3-carboxylate
CID 19794452

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate (CID 82665608) is methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate is COC(=O)CC(=O)c1cnc2ccc(OC)cc2c1.
What is the InChIKey of methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate?
The InChIKey is XXBKICGMZITZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-11-3-4-12-9(6-11)5-10(8-15-12)13(16)7-14(17)19-2/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate?
methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate has a molecular weight of 259.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate is sourced from PubChem (CID 82665608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).