4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate

C28H25F3N2O7S — CID 67959157

IUPAC4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate
SMILESCOc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCCOC(C)=O
InChIInChI=1S/C28H25F3N2O7S/c1-17(34)38-11-3-4-12-39-27-16-23-20(15-26(27)37-2)24(9-10-32-23)40-25-8-6-19(14-22(25)31)33-41(35,36)28-13-18(29)5-7-21(28)30/h5-10,13-16,33H,3-4,11-12H2,1-2H3
InChIKeyZOQZVPVEWCBLAJ-UHFFFAOYSA-N
MW590.58 g/mol
LogP5.98
Rot. Bonds12

About 4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate

4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate (PubChem CID 67959157) has the molecular formula C28H25F3N2O7S and a molecular weight of 590.58 g/mol. Its IUPAC name is 4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate.

Molecular Properties

Compound Name4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate
PubChem CID67959157
Molecular FormulaC28H25F3N2O7S
Molecular Weight590.58 g/mol
Exact Mass590.13
IUPAC Name4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate
SMILESCOc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCCOC(C)=O
InChIInChI=1S/C28H25F3N2O7S/c1-17(34)38-11-3-4-12-39-27-16-23-20(15-26(27)37-2)24(9-10-32-23)40-25-8-6-19(14-22(25)31)33-41(35,36)28-13-18(29)5-7-21(28)30/h5-10,13-16,33H,3-4,11-12H2,1-2H3
InChIKeyZOQZVPVEWCBLAJ-UHFFFAOYSA-N
XLogP5.98
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate with MolForge

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Related Compounds

2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67074639
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914085
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide
CID 67071565
2,5-difluoro-N-[3-fluoro-4-[7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914194
methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate
CID 67073830
cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide
CID 178037413
N-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-3-fluorophenyl]formamide
CID 155184797
3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 52913982
2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide
CID 163866032
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride
CID 175044490

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate?
The IUPAC name of 4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate (CID 67959157) is 4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate.
What is the SMILES notation for 4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate?
The canonical SMILES for 4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate is COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCCOC(C)=O.
What is the InChIKey of 4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate?
The InChIKey is ZOQZVPVEWCBLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O7S/c1-17(34)38-11-3-4-12-39-27-16-23-20(15-26(27)37-2)24(9-10-32-23)40-25-8-6-19(14-22(25)31)33-41(35,36)28-13-18(29)5-7-21(28)30/h5-10,13-16,33H,3-4,11-12H2,1-2H3.
What are the key properties of 4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate?
4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate has a molecular weight of 590.58 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate is sourced from PubChem (CID 67959157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).