tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate

C17H17ClFNO3 — CID 58368255

IUPACtert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(OCc2cccc(F)c2)nc1Cl
InChIInChI=1S/C17H17ClFNO3/c1-17(2,3)23-16(21)13-7-8-14(20-15(13)18)22-10-11-5-4-6-12(19)9-11/h4-9H,10H2,1-3H3
InChIKeyKJASECXWUDONJR-UHFFFAOYSA-N
MW337.78 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate

tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate (PubChem CID 58368255) has the molecular formula C17H17ClFNO3 and a molecular weight of 337.78 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate
PubChem CID58368255
Molecular FormulaC17H17ClFNO3
Molecular Weight337.78 g/mol
Exact Mass337.09
IUPAC Nametert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(OCc2cccc(F)c2)nc1Cl
InChIInChI=1S/C17H17ClFNO3/c1-17(2,3)23-16(21)13-7-8-14(20-15(13)18)22-10-11-5-4-6-12(19)9-11/h4-9H,10H2,1-3H3
InChIKeyKJASECXWUDONJR-UHFFFAOYSA-N
XLogP4.41
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 54.41
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 tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate (CID 58368255) is tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(OCc2cccc(F)c2)nc1Cl.
What is the InChIKey of tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate?
The InChIKey is KJASECXWUDONJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO3/c1-17(2,3)23-16(21)13-7-8-14(20-15(13)18)22-10-11-5-4-6-12(19)9-11/h4-9H,10H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate?
tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate has a molecular weight of 337.78 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 58368255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).