methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate

C26H22FN3O4 — CID 50827652

IUPACmethyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
SMILESCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)NCc3ccccc3)cc12
InChIInChI=1S/C26H22FN3O4/c1-33-25(31)16-34-24-14-23(18-7-9-19(27)10-8-18)30-22-12-11-20(13-21(22)24)29-26(32)28-15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H2,28,29,32)
InChIKeyPLZVFKNCVLXFAS-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.91
Rot. Bonds7

About methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate

methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate (PubChem CID 50827652) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
PubChem CID50827652
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Namemethyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
SMILESCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)NCc3ccccc3)cc12
InChIInChI=1S/C26H22FN3O4/c1-33-25(31)16-34-24-14-23(18-7-9-19(27)10-8-18)30-22-12-11-20(13-21(22)24)29-26(32)28-15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H2,28,29,32)
InChIKeyPLZVFKNCVLXFAS-UHFFFAOYSA-N
XLogP4.91
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
CID 50827545
methyl 2-[6-[(3-fluorophenyl)methylcarbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385080
ethyl 2-[6-[(4-fluorophenyl)methylcarbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385090
methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
CID 50827642
methyl 2-[2-(4-fluorophenyl)-6-[(2-methoxybenzoyl)amino]quinolin-4-yl]oxyacetate
CID 53113586
1-benzyl-3-[2-(4-chlorophenyl)-4-methoxyquinolin-6-yl]urea
CID 50827654
methyl 2-[6-[(4-chlorophenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385061
methyl 2-[6-[(2-ethoxyphenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385068
1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-4-methoxyquinolin-6-yl]urea
CID 50827540
ethyl 2-[2-(4-fluorophenyl)-6-(propanoylamino)quinolin-4-yl]oxyacetate
CID 53113659
methyl 2-[2-(3-chlorophenyl)-6-(phenylcarbamoylamino)quinolin-4-yl]oxyacetate
CID 50827614
ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 46298865

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate?
The IUPAC name of methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate (CID 50827652) is methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate is COC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)NCc3ccccc3)cc12.
What is the InChIKey of methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate?
The InChIKey is PLZVFKNCVLXFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-33-25(31)16-34-24-14-23(18-7-9-19(27)10-8-18)30-22-12-11-20(13-21(22)24)29-26(32)28-15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H2,28,29,32).
What are the key properties of methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate?
methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate has a molecular weight of 459.48 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate is sourced from PubChem (CID 50827652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).