methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate

C26H21FN2O5 — CID 68820572

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccccc2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C26H21FN2O5/c1-33-26(32)21-13-22(29-23(30)15-34-19-5-3-2-4-6-19)20-12-17(14-28-24(20)25(21)31)11-16-7-9-18(27)10-8-16/h2-10,12-14,31H,11,15H2,1H3,(H,29,30)
InChIKeyYDIGXLMCSQEUMX-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.47
Rot. Bonds7

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate (PubChem CID 68820572) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate
PubChem CID68820572
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccccc2)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C26H21FN2O5/c1-33-26(32)21-13-22(29-23(30)15-34-19-5-3-2-4-6-19)20-12-17(14-28-24(20)25(21)31)11-16-7-9-18(27)10-8-16/h2-10,12-14,31H,11,15H2,1H3,(H,29,30)
InChIKeyYDIGXLMCSQEUMX-UHFFFAOYSA-N
XLogP4.47
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-methoxyacetyl)amino]quinoline-7-carboxylate
CID 59696459
methyl 5-(ethylcarbamoylamino)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 91534837
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
methyl 3-[(4-fluorophenyl)methyl]-5-[(furan-2-carbonylamino)carbamoyl]-8-hydroxyquinoline-7-carboxylate
CID 68819922
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
CID 68857767
methyl 5-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 69198130
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate
CID 87717733
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate
CID 68820424
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
methyl 5-acetamido-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
CID 10384451
3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5,7-dicarboxamide
CID 59696515

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate (CID 68820572) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate is COC(=O)c1cc(NC(=O)COc2ccccc2)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate?
The InChIKey is YDIGXLMCSQEUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-33-26(32)21-13-22(29-23(30)15-34-19-5-3-2-4-6-19)20-12-17(14-28-24(20)25(21)31)11-16-7-9-18(27)10-8-16/h2-10,12-14,31H,11,15H2,1H3,(H,29,30).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate has a molecular weight of 460.46 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-phenoxyacetyl)amino]quinoline-7-carboxylate is sourced from PubChem (CID 68820572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).