methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate

C17H12ClFN2O2 — CID 118668880

IUPACmethyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2F)c1
InChIInChI=1S/C17H12ClFN2O2/c1-23-17(22)11-4-5-20-13(7-11)6-10-2-3-15-14(16(10)19)8-12(18)9-21-15/h2-5,7-9H,6H2,1H3
InChIKeyYXXJCBPJRVYOAI-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.80
Rot. Bonds3

About methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate

methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate (PubChem CID 118668880) has the molecular formula C17H12ClFN2O2 and a molecular weight of 330.75 g/mol. Its IUPAC name is methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
PubChem CID118668880
Molecular FormulaC17H12ClFN2O2
Molecular Weight330.75 g/mol
Exact Mass330.06
IUPAC Namemethyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2F)c1
InChIInChI=1S/C17H12ClFN2O2/c1-23-17(22)11-4-5-20-13(7-11)6-10-2-3-15-14(16(10)19)8-12(18)9-21-15/h2-5,7-9H,6H2,1H3
InChIKeyYXXJCBPJRVYOAI-UHFFFAOYSA-N
XLogP3.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate (CID 118668880) is methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2F)c1.
What is the InChIKey of methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate?
The InChIKey is YXXJCBPJRVYOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2/c1-23-17(22)11-4-5-20-13(7-11)6-10-2-3-15-14(16(10)19)8-12(18)9-21-15/h2-5,7-9H,6H2,1H3.
What are the key properties of methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate?
methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate has a molecular weight of 330.75 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 118668880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).