methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate

C27H24FN3O4 — CID 50827642

IUPACmethyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
SMILESCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc12
InChIInChI=1S/C27H24FN3O4/c1-16-4-9-20(12-17(16)2)29-27(33)30-21-10-11-23-22(13-21)25(35-15-26(32)34-3)14-24(31-23)18-5-7-19(28)8-6-18/h4-14H,15H2,1-3H3,(H2,29,30,33)
InChIKeyGSKNITZUDSOOQK-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.85
Rot. Bonds6

About methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate

methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate (PubChem CID 50827642) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
PubChem CID50827642
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Namemethyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
SMILESCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc12
InChIInChI=1S/C27H24FN3O4/c1-16-4-9-20(12-17(16)2)29-27(33)30-21-10-11-23-22(13-21)25(35-15-26(32)34-3)14-24(31-23)18-5-7-19(28)8-6-18/h4-14H,15H2,1-3H3,(H2,29,30,33)
InChIKeyGSKNITZUDSOOQK-UHFFFAOYSA-N
XLogP5.85
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate with MolForge

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Related Compounds

methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
CID 50827652
1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-4-methoxyquinolin-6-yl]urea
CID 50827540
methyl 2-[2-(4-fluorophenyl)-6-[(2-methoxybenzoyl)amino]quinolin-4-yl]oxyacetate
CID 53113586
ethyl 2-[2-(4-fluorophenyl)-6-(propanoylamino)quinolin-4-yl]oxyacetate
CID 53113659
methyl 2-[6-[(4-chlorophenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385061
1-[2-(4-fluorophenyl)-4-methoxyquinolin-6-yl]-3-(3-methylphenyl)urea
CID 50827617
1-(5-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)-4-methoxyquinolin-6-yl]urea
CID 50827606
1-(2,4-dimethylphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
CID 50827596
ethyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
CID 50827545
methyl 2-[6-[(2-ethoxyphenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385068
methyl 2-[6-[(3-fluorophenyl)methylcarbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385080
ethyl 2-[6-[(2,5-difluorophenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385093

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate?
The IUPAC name of methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate (CID 50827642) is methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate is COC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc12.
What is the InChIKey of methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate?
The InChIKey is GSKNITZUDSOOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-16-4-9-20(12-17(16)2)29-27(33)30-21-10-11-23-22(13-21)25(35-15-26(32)34-3)14-24(31-23)18-5-7-19(28)8-6-18/h4-14H,15H2,1-3H3,(H2,29,30,33).
What are the key properties of methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate?
methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate has a molecular weight of 473.50 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate is sourced from PubChem (CID 50827642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).