methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate

C16H10ClFN2O2 — CID 67961175

IUPACmethyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncc(Cl)c(-c3ccncc3F)c2c1
InChIInChI=1S/C16H10ClFN2O2/c1-22-16(21)9-2-3-14-11(6-9)15(12(17)7-20-14)10-4-5-19-8-13(10)18/h2-8H,1H3
InChIKeyPZRUCTXMYQSJEO-UHFFFAOYSA-N
MW316.72 g/mol
LogP3.88
Rot. Bonds2

About methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate

methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate (PubChem CID 67961175) has the molecular formula C16H10ClFN2O2 and a molecular weight of 316.72 g/mol. Its IUPAC name is methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate
PubChem CID67961175
Molecular FormulaC16H10ClFN2O2
Molecular Weight316.72 g/mol
Exact Mass316.04
IUPAC Namemethyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncc(Cl)c(-c3ccncc3F)c2c1
InChIInChI=1S/C16H10ClFN2O2/c1-22-16(21)9-2-3-14-11(6-9)15(12(17)7-20-14)10-4-5-19-8-13(10)18/h2-8H,1H3
InChIKeyPZRUCTXMYQSJEO-UHFFFAOYSA-N
XLogP3.88
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate?
The IUPAC name of methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate (CID 67961175) is methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate?
The canonical SMILES for methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate is COC(=O)c1ccc2ncc(Cl)c(-c3ccncc3F)c2c1.
What is the InChIKey of methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate?
The InChIKey is PZRUCTXMYQSJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O2/c1-22-16(21)9-2-3-14-11(6-9)15(12(17)7-20-14)10-4-5-19-8-13(10)18/h2-8H,1H3.
What are the key properties of methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate?
methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate has a molecular weight of 316.72 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(3-fluoro-4-pyridinyl)quinoline-6-carboxylate is sourced from PubChem (CID 67961175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).