methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate

C14H13NO4 — CID 82665606

IUPACmethyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C14H13NO4/c1-18-9-3-4-12-11(7-9)10(5-6-15-12)13(16)8-14(17)19-2/h3-7H,8H2,1-2H3
InChIKeyJYTNAOHWLAGEFR-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.99
Rot. Bonds4

About methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate

methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate (PubChem CID 82665606) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate
PubChem CID82665606
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namemethyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C14H13NO4/c1-18-9-3-4-12-11(7-9)10(5-6-15-12)13(16)8-14(17)19-2/h3-7H,8H2,1-2H3
InChIKeyJYTNAOHWLAGEFR-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

azane;6-methoxyquinoline-4-carboxylic acid
CID 67151937
methyl 3-(6-methoxy-2-methylquinolin-4-yl)-3-oxopropanoate
CID 82667452
sodium;hydride;6-methoxyquinoline-4-carboxylic acid
CID 173088597
2-(6-methoxyquinolin-4-yl)prop-2-enal
CID 135363147
N-[(2-fluorophenyl)methyl]-6-methoxyquinoline-4-carboxamide
CID 146075276
methyl 6-(2-fluoroethoxy)quinoline-4-carboxylate
CID 170633336
methyl 6-(1,3-difluoropropan-2-yloxy)quinoline-4-carboxylate
CID 170633382
3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one
CID 58890043
methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate
CID 82665608
methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
methyl 6-(hydroxymethyl)quinoline-4-carboxylate
CID 170539779
(3R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 70178018

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate (CID 82665606) is methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate is COC(=O)CC(=O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate?
The InChIKey is JYTNAOHWLAGEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-9-3-4-12-11(7-9)10(5-6-15-12)13(16)8-14(17)19-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate?
methyl 3-(6-methoxyquinolin-4-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-4-yl)-3-oxopropanoate is sourced from PubChem (CID 82665606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).