methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate

C20H15Cl2FN2O4 — CID 118278250

IUPACmethyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1-c1ccc(Cl)cc1F.COC(=O)c1cnccc1Cl
InChIInChI=1S/C13H9ClFNO2.C7H6ClNO2/c1-18-13(17)11-7-16-5-4-9(11)10-3-2-8(14)6-12(10)15;1-11-7(10)5-4-9-3-2-6(5)8/h2-7H,1H3;2-4H,1H3
InChIKeyTVYIWWPHTKGXRU-UHFFFAOYSA-N
MW437.25 g/mol
LogP4.85
Rot. Bonds3

About methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate

methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate (PubChem CID 118278250) has the molecular formula C20H15Cl2FN2O4 and a molecular weight of 437.25 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate
PubChem CID118278250
Molecular FormulaC20H15Cl2FN2O4
Molecular Weight437.25 g/mol
Exact Mass436.04
IUPAC Namemethyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1-c1ccc(Cl)cc1F.COC(=O)c1cnccc1Cl
InChIInChI=1S/C13H9ClFNO2.C7H6ClNO2/c1-18-13(17)11-7-16-5-4-9(11)10-3-2-8(14)6-12(10)15;1-11-7(10)5-4-9-3-2-6(5)8/h2-7H,1H3;2-4H,1H3
InChIKeyTVYIWWPHTKGXRU-UHFFFAOYSA-N
XLogP4.85
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(4-chloro-2-fluorophenyl)-6-methylpyridine-3-carboxylate
CID 86695958
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
4-(4-chloro-2-methoxyphenyl)pyridine-3-carboxylic acid
CID 53229506
methyl 3-chloropyridine-4-carboxylate
CID 15324397
methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate
CID 134324029
methyl 5-(2,4-dichlorophenyl)-2-fluoropyridine-4-carboxylate
CID 133090457
methyl 4-methylpyridine-3-carboxylate
CID 10877301
4-(4-chloro-2,5-difluorophenyl)pyridine-3-carboxylic acid
CID 86710327
methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211432
methyl 8-(3-chloro-4-pyridinyl)-7-fluoronaphthalene-2-carboxylate
CID 58553441
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355
methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate
CID 146296346

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate (CID 118278250) is methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate is COC(=O)c1cnccc1-c1ccc(Cl)cc1F.COC(=O)c1cnccc1Cl.
What is the InChIKey of methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate?
The InChIKey is TVYIWWPHTKGXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2.C7H6ClNO2/c1-18-13(17)11-7-16-5-4-9(11)10-3-2-8(14)6-12(10)15;1-11-7(10)5-4-9-3-2-6(5)8/h2-7H,1H3;2-4H,1H3.
What are the key properties of methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate?
methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate has a molecular weight of 437.25 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate is sourced from PubChem (CID 118278250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).