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

C21H16FNO6 — CID 68820578

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
SMILESCOC(=O)C(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C21H16FNO6/c1-28-20(26)16-9-15(19(25)21(27)29-2)14-8-12(10-23-17(14)18(16)24)7-11-3-5-13(22)6-4-11/h3-6,8-10,24H,7H2,1-2H3
InChIKeyXVXDLFCIHHZZPG-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.81
Rot. Bonds5

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

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate (PubChem CID 68820578) has the molecular formula C21H16FNO6 and a molecular weight of 397.36 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
PubChem CID68820578
Molecular FormulaC21H16FNO6
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
SMILESCOC(=O)C(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C21H16FNO6/c1-28-20(26)16-9-15(19(25)21(27)29-2)14-8-12(10-23-17(14)18(16)24)7-11-3-5-13(22)6-4-11/h3-6,8-10,24H,7H2,1-2H3
InChIKeyXVXDLFCIHHZZPG-UHFFFAOYSA-N
XLogP2.81
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(8-hydroxyquinolin-5-yl)-2a-methoxy-1-phenyl-8aH-cyclobuta[b]naphthalene-3,8-dione
CID 72196661
1-cyclopropyl-2-(8-hydroxyquinolin-5-yl)-2a-methoxy-8aH-cyclobuta[b]naphthalene-3,8-dione
CID 72196838
Benzyl 8-hydroxyquinoline-7-carboxylate
CID 44419272
Diethyl 5,8-dihydroxy-6,7-quinolinedicarboxylate
CID 135932593
Methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(hydroxymethyl)quinoline-7-carboxylate
CID 9862807
Methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 9973636
Dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate
CID 10003988
3Aqm3bnc35
CID 10021070
7-(4-fluoro-benzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid methyl ester
CID 10044414
3-[(4-Fluorophenyl)methyl]-8-hydroxyquinoline-5,7-dicarboxylic acid
CID 10088672
Methyl 3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 10244931
3-[(4-Fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylic acid
CID 10447322

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate (CID 68820578) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate is COC(=O)C(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate?
The InChIKey is XVXDLFCIHHZZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO6/c1-28-20(26)16-9-15(19(25)21(27)29-2)14-8-12(10-23-17(14)18(16)24)7-11-3-5-13(22)6-4-11/h3-6,8-10,24H,7H2,1-2H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate has a molecular weight of 397.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate is sourced from PubChem (CID 68820578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).