ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate

C18H19ClFNO3 — CID 121252651

IUPACethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(F)cc(OCC(C)C)c2)nc1Cl
InChIInChI=1S/C18H19ClFNO3/c1-4-23-18(22)15-5-6-16(21-17(15)19)12-7-13(20)9-14(8-12)24-10-11(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyLIAJIBGZZPWZEO-UHFFFAOYSA-N
MW351.81 g/mol
LogP4.75
Rot. Bonds6

About ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate

ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate (PubChem CID 121252651) has the molecular formula C18H19ClFNO3 and a molecular weight of 351.81 g/mol. Its IUPAC name is ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
PubChem CID121252651
Molecular FormulaC18H19ClFNO3
Molecular Weight351.81 g/mol
Exact Mass351.10
IUPAC Nameethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(F)cc(OCC(C)C)c2)nc1Cl
InChIInChI=1S/C18H19ClFNO3/c1-4-23-18(22)15-5-6-16(21-17(15)19)12-7-13(20)9-14(8-12)24-10-11(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyLIAJIBGZZPWZEO-UHFFFAOYSA-N
XLogP4.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate (CID 121252651) is ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-c2cc(F)cc(OCC(C)C)c2)nc1Cl.
What is the InChIKey of ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
The InChIKey is LIAJIBGZZPWZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO3/c1-4-23-18(22)15-5-6-16(21-17(15)19)12-7-13(20)9-14(8-12)24-10-11(2)3/h5-9,11H,4,10H2,1-3H3.
What are the key properties of ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate has a molecular weight of 351.81 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 121252651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).