methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate

C21H18ClFN2O4 — CID 159589260

IUPACmethyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2ccccc2F)c1.COC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C14H12FNO2.C7H6ClNO2/c1-18-14(17)11-6-7-16-12(9-11)8-10-4-2-3-5-13(10)15;1-11-7(10)5-2-3-9-6(8)4-5/h2-7,9H,8H2,1H3;2-4H,1H3
InChIKeyMKAIVVAAEORPQP-UHFFFAOYSA-N
MW416.84 g/mol
LogP4.12
Rot. Bonds4

About methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate

methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate (PubChem CID 159589260) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate
PubChem CID159589260
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2ccccc2F)c1.COC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C14H12FNO2.C7H6ClNO2/c1-18-14(17)11-6-7-16-12(9-11)8-10-4-2-3-5-13(10)15;1-11-7(10)5-2-3-9-6(8)4-5/h2-7,9H,8H2,1H3;2-4H,1H3
InChIKeyMKAIVVAAEORPQP-UHFFFAOYSA-N
XLogP4.12
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,6-difluorophenyl)methyl]pyridine-4-carboxylate
CID 158047939
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,4-difluorophenyl)methyl]pyridine-4-carboxylate
CID 162229810
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate
CID 160814992
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 55459905
2-chloro-N-[(2-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 60692943
methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118665111
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate
CID 66731958
methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate
CID 118212630
N-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)pyridine-4-carboxamide
CID 115116099
methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
CID 66732080
methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109305341

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate (CID 159589260) is methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2ccccc2F)c1.COC(=O)c1ccnc(Cl)c1.
What is the InChIKey of methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate?
The InChIKey is MKAIVVAAEORPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2.C7H6ClNO2/c1-18-14(17)11-6-7-16-12(9-11)8-10-4-2-3-5-13(10)15;1-11-7(10)5-2-3-9-6(8)4-5/h2-7,9H,8H2,1H3;2-4H,1H3.
What are the key properties of methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate?
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate has a molecular weight of 416.84 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 159589260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).