methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate

C18H12ClFN2O2 — CID 90039857

IUPACmethyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1ccnc(-c2ccc(Cl)cc2F)c1
InChIInChI=1S/C18H12ClFN2O2/c1-24-18(23)14-3-2-7-22-17(14)11-6-8-21-16(9-11)13-5-4-12(19)10-15(13)20/h2-10H,1H3
InChIKeyUOVVSADLZKGQQW-UHFFFAOYSA-N
MW342.76 g/mol
LogP4.39
Rot. Bonds3

About methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate

methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate (PubChem CID 90039857) has the molecular formula C18H12ClFN2O2 and a molecular weight of 342.76 g/mol. Its IUPAC name is methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate
PubChem CID90039857
Molecular FormulaC18H12ClFN2O2
Molecular Weight342.76 g/mol
Exact Mass342.06
IUPAC Namemethyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1ccnc(-c2ccc(Cl)cc2F)c1
InChIInChI=1S/C18H12ClFN2O2/c1-24-18(23)14-3-2-7-22-17(14)11-6-8-21-16(9-11)13-5-4-12(19)10-15(13)20/h2-10H,1H3
InChIKeyUOVVSADLZKGQQW-UHFFFAOYSA-N
XLogP4.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate (CID 90039857) is methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cccnc1-c1ccnc(-c2ccc(Cl)cc2F)c1.
What is the InChIKey of methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate?
The InChIKey is UOVVSADLZKGQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O2/c1-24-18(23)14-3-2-7-22-17(14)11-6-8-21-16(9-11)13-5-4-12(19)10-15(13)20/h2-10H,1H3.
What are the key properties of methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate?
methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate has a molecular weight of 342.76 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chloro-2-fluorophenyl)-4-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 90039857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).