methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate

C21H17ClF2N2O4 — CID 160814992

IUPACmethyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cc(F)cc(F)c2)c1.COC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C14H11F2NO2.C7H6ClNO2/c1-19-14(18)10-2-3-17-13(7-10)6-9-4-11(15)8-12(16)5-9;1-11-7(10)5-2-3-9-6(8)4-5/h2-5,7-8H,6H2,1H3;2-4H,1H3
InChIKeySEUBQQPNSSPVDF-UHFFFAOYSA-N
MW434.83 g/mol
LogP4.26
Rot. Bonds4

About methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate

methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate (PubChem CID 160814992) has the molecular formula C21H17ClF2N2O4 and a molecular weight of 434.83 g/mol. Its IUPAC name is methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate
PubChem CID160814992
Molecular FormulaC21H17ClF2N2O4
Molecular Weight434.83 g/mol
Exact Mass434.08
IUPAC Namemethyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cc(F)cc(F)c2)c1.COC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C14H11F2NO2.C7H6ClNO2/c1-19-14(18)10-2-3-17-13(7-10)6-9-4-11(15)8-12(16)5-9;1-11-7(10)5-2-3-9-6(8)4-5/h2-5,7-8H,6H2,1H3;2-4H,1H3
InChIKeySEUBQQPNSSPVDF-UHFFFAOYSA-N
XLogP4.26
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 54.26
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-[(2,4-difluorophenyl)methyl]pyridine-4-carboxylate
CID 162229810
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate
CID 159589260
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,6-difluorophenyl)methyl]pyridine-4-carboxylate
CID 158047939
methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate
CID 66731958
methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118665111
methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
CID 66732080
methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate
CID 118212630
methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate
CID 145002059
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 3-chloro-6-[(4-methoxycarbonyl-2-pyridinyl)methyl]quinoline-8-carboxylate
CID 159488290
methyl 2-chloro-6-deuteriopyridine-4-carboxylate
CID 44514608

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate (CID 160814992) is methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2cc(F)cc(F)c2)c1.COC(=O)c1ccnc(Cl)c1.
What is the InChIKey of methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate?
The InChIKey is SEUBQQPNSSPVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2.C7H6ClNO2/c1-19-14(18)10-2-3-17-13(7-10)6-9-4-11(15)8-12(16)5-9;1-11-7(10)5-2-3-9-6(8)4-5/h2-5,7-8H,6H2,1H3;2-4H,1H3.
What are the key properties of methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate?
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate has a molecular weight of 434.83 g/mol, XLogP of 4.26, 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-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 160814992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).