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

C21H18FNO6 — CID 155671429

IUPACethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1F
InChIInChI=1S/C21H18FNO6/c1-4-28-21(25)20(24)13-6-5-12(9-15(13)22)29-17-7-8-23-16-11-19(27-3)18(26-2)10-14(16)17/h5-11H,4H2,1-3H3
InChIKeyCJLVNOGLVDHDIL-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.93
Rot. Bonds7

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

ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate (PubChem CID 155671429) has the molecular formula C21H18FNO6 and a molecular weight of 399.37 g/mol. Its IUPAC name is ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate
PubChem CID155671429
Molecular FormulaC21H18FNO6
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Nameethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1F
InChIInChI=1S/C21H18FNO6/c1-4-28-21(25)20(24)13-6-5-12(9-15(13)22)29-17-7-8-23-16-11-19(27-3)18(26-2)10-14(16)17/h5-11H,4H2,1-3H3
InChIKeyCJLVNOGLVDHDIL-UHFFFAOYSA-N
XLogP3.93
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-hydroxyphenyl]-2-oxoacetate
CID 155671428
[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamic acid
CID 22936357
N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide
CID 59791951
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
4-(3-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline;hydrochloride
CID 133054183
1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249610
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
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one
CID 58249486
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;dihydrochloride
CID 118991674
6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
CID 11474276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate (CID 155671429) is ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1F.
What is the InChIKey of ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate?
The InChIKey is CJLVNOGLVDHDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO6/c1-4-28-21(25)20(24)13-6-5-12(9-15(13)22)29-17-7-8-23-16-11-19(27-3)18(26-2)10-14(16)17/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate?
ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate has a molecular weight of 399.37 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate is sourced from PubChem (CID 155671429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).