ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate

C21H19NO7 — CID 155671428

IUPACethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1O
InChIInChI=1S/C21H19NO7/c1-4-28-21(25)20(24)13-6-5-12(9-16(13)23)29-17-7-8-22-15-11-19(27-3)18(26-2)10-14(15)17/h5-11,23H,4H2,1-3H3
InChIKeyCMSXKNHMZDJJSE-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.50
Rot. Bonds7

About ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate

ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate (PubChem CID 155671428) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate
PubChem CID155671428
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Nameethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1O
InChIInChI=1S/C21H19NO7/c1-4-28-21(25)20(24)13-6-5-12(9-16(13)23)29-17-7-8-22-15-11-19(27-3)18(26-2)10-14(15)17/h5-11,23H,4H2,1-3H3
InChIKeyCMSXKNHMZDJJSE-UHFFFAOYSA-N
XLogP3.50
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate
CID 155671429
(2,6-dihydroxy-4-methylphenyl)-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]methanone
CID 22132797
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
1-[2-(6,7-dimethoxyquinolin-4-yl)oxy-4-methoxyphenyl]ethanone
CID 24879272
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;dihydrochloride
CID 118991674
6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
CID 11474276
4-(4-amino-3-methylphenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 141052127
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol
CID 165143775
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione
CID 58249480
ethyl 2-[[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]amino]-2-oxoacetate
CID 11177946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate (CID 155671428) is ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1O.
What is the InChIKey of ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate?
The InChIKey is CMSXKNHMZDJJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-4-28-21(25)20(24)13-6-5-12(9-16(13)23)29-17-7-8-22-15-11-19(27-3)18(26-2)10-14(15)17/h5-11,23H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate?
ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate has a molecular weight of 397.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate is sourced from PubChem (CID 155671428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).