ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate

C17H19NO6 — CID 23657158

IUPACethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate
SMILESCCOC(=O)CC(=O)c1ccc2c(OC)c(OC)cc(OC)c2n1
InChIInChI=1S/C17H19NO6/c1-5-24-15(20)8-12(19)11-7-6-10-16(18-11)13(21-2)9-14(22-3)17(10)23-4/h6-7,9H,5,8H2,1-4H3
InChIKeyDYOOREKYRLFZNX-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.40
Rot. Bonds7

About ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate

ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate (PubChem CID 23657158) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate
PubChem CID23657158
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Nameethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate
SMILESCCOC(=O)CC(=O)c1ccc2c(OC)c(OC)cc(OC)c2n1
InChIInChI=1S/C17H19NO6/c1-5-24-15(20)8-12(19)11-7-6-10-16(18-11)13(21-2)9-14(22-3)17(10)23-4/h6-7,9H,5,8H2,1-4H3
InChIKeyDYOOREKYRLFZNX-UHFFFAOYSA-N
XLogP2.40
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775
ethyl 3-(4,6-dimethoxypyrimidin-2-yl)-3-oxopropanoate
CID 59864605
ethyl 3-oxo-3-pyridazin-3-ylpropanoate
CID 21327997
5,8-dimethoxyquinoline-2-carboxamide
CID 82242899
ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 10741488
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
CID 88921815
methyl 7-amino-4-methoxy-8-methylquinoline-2-carboxylate
CID 134859415
ethyl 3-(2-fluoro-6-methoxyphenyl)-3-oxopropanoate
CID 67112522
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
CID 53404617

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate (CID 23657158) is ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate is CCOC(=O)CC(=O)c1ccc2c(OC)c(OC)cc(OC)c2n1.
What is the InChIKey of ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate?
The InChIKey is DYOOREKYRLFZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-5-24-15(20)8-12(19)11-7-6-10-16(18-11)13(21-2)9-14(22-3)17(10)23-4/h6-7,9H,5,8H2,1-4H3.
What are the key properties of ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate?
ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate has a molecular weight of 333.34 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(5,6,8-trimethoxyquinolin-2-yl)propanoate is sourced from PubChem (CID 23657158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).