2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate

C19H21ClF2N2O4 — CID 167706434

IUPAC2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncc(C)cc1F.Cc1cnc(Cl)c(F)c1
InChIInChI=1S/C13H16FNO4.C6H5ClFN/c1-4-18-12(16)10(13(17)19-5-2)11-9(14)6-8(3)7-15-11;1-4-2-5(8)6(7)9-3-4/h6-7,10H,4-5H2,1-3H3;2-3H,1H3
InChIKeyZDZPWOLLEKZYQZ-UHFFFAOYSA-N
MW414.84 g/mol
LogP3.92
Rot. Bonds5

About 2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate

2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate (PubChem CID 167706434) has the molecular formula C19H21ClF2N2O4 and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate
PubChem CID167706434
Molecular FormulaC19H21ClF2N2O4
Molecular Weight414.84 g/mol
Exact Mass414.12
IUPAC Name2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncc(C)cc1F.Cc1cnc(Cl)c(F)c1
InChIInChI=1S/C13H16FNO4.C6H5ClFN/c1-4-18-12(16)10(13(17)19-5-2)11-9(14)6-8(3)7-15-11;1-4-2-5(8)6(7)9-3-4/h6-7,10H,4-5H2,1-3H3;2-3H,1H3
InChIKeyZDZPWOLLEKZYQZ-UHFFFAOYSA-N
XLogP3.92
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate?
The IUPAC name of 2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate (CID 167706434) is 2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate.
What is the SMILES notation for 2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate?
The canonical SMILES for 2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ncc(C)cc1F.Cc1cnc(Cl)c(F)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate?
The InChIKey is ZDZPWOLLEKZYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4.C6H5ClFN/c1-4-18-12(16)10(13(17)19-5-2)11-9(14)6-8(3)7-15-11;1-4-2-5(8)6(7)9-3-4/h6-7,10H,4-5H2,1-3H3;2-3H,1H3.
What are the key properties of 2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate?
2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate has a molecular weight of 414.84 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate is sourced from PubChem (CID 167706434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).