methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate

C23H19ClF2N2O4 — CID 157232582

IUPACmethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate
SMILESC.COC(=O)c1cc(F)c2ncc(Cl)cc2c1.COC(=O)c1cc(F)c2ncccc2c1
InChIInChI=1S/C11H7ClFNO2.C11H8FNO2.CH4/c1-16-11(15)7-2-6-3-8(12)5-14-10(6)9(13)4-7;1-15-11(14)8-5-7-3-2-4-13-10(7)9(12)6-8;/h2-5H,1H3;2-6H,1H3;1H4
InChIKeyAUGQEKWSMUOYAB-UHFFFAOYSA-N
MW460.86 g/mol
LogP5.61
Rot. Bonds2

About methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate

methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate (PubChem CID 157232582) has the molecular formula C23H19ClF2N2O4 and a molecular weight of 460.86 g/mol. Its IUPAC name is methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate
PubChem CID157232582
Molecular FormulaC23H19ClF2N2O4
Molecular Weight460.86 g/mol
Exact Mass460.10
IUPAC Namemethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate
SMILESC.COC(=O)c1cc(F)c2ncc(Cl)cc2c1.COC(=O)c1cc(F)c2ncccc2c1
InChIInChI=1S/C11H7ClFNO2.C11H8FNO2.CH4/c1-16-11(15)7-2-6-3-8(12)5-14-10(6)9(13)4-7;1-15-11(14)8-5-7-3-2-4-13-10(7)9(12)6-8;/h2-5H,1H3;2-6H,1H3;1H4
InChIKeyAUGQEKWSMUOYAB-UHFFFAOYSA-N
XLogP5.61
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.86
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate
CID 145002118
methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118665111
methyl 6-bromo-8-fluoroquinoline-3-carboxylate
CID 138106125
1-(8-fluoroquinolin-3-yl)ethanone
CID 75355413
dimethyl 8-methylquinoline-3,6-dicarboxylate
CID 164676656
methyl 3-fluoro-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 123135144
ethyl 8-fluoroquinoline-3-carboxylate
CID 15525332
methyl 8-(cyclopropylcarbamoylamino)quinoline-6-carboxylate
CID 170992823
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
(3-chloro-8-fluoroquinolin-6-yl)-methoxymethanol
CID 139341108
methyl 8-(5-chloro-2-fluoro-3-pyridinyl)naphthalene-2-carboxylate
CID 58553365
dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate
CID 168646749

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate?
The IUPAC name of methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate (CID 157232582) is methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate.
What is the SMILES notation for methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate?
The canonical SMILES for methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate is C.COC(=O)c1cc(F)c2ncc(Cl)cc2c1.COC(=O)c1cc(F)c2ncccc2c1.
What is the InChIKey of methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate?
The InChIKey is AUGQEKWSMUOYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFNO2.C11H8FNO2.CH4/c1-16-11(15)7-2-6-3-8(12)5-14-10(6)9(13)4-7;1-15-11(14)8-5-7-3-2-4-13-10(7)9(12)6-8;/h2-5H,1H3;2-6H,1H3;1H4.
What are the key properties of methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate?
methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate has a molecular weight of 460.86 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate;methyl 8-fluoroquinoline-6-carboxylate is sourced from PubChem (CID 157232582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).