tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate

C20H21ClN2O3 — CID 160818081

IUPACtert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(Oc2cc(C#N)cc(Cl)n2)cc1
InChIInChI=1S/C20H21ClN2O3/c1-20(2,3)26-19(24)6-4-5-14-7-9-16(10-8-14)25-18-12-15(13-22)11-17(21)23-18/h7-12H,4-6H2,1-3H3
InChIKeySFEBNXGODOBTHH-UHFFFAOYSA-N
MW372.85 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate

tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate (PubChem CID 160818081) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate
PubChem CID160818081
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Nametert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(Oc2cc(C#N)cc(Cl)n2)cc1
InChIInChI=1S/C20H21ClN2O3/c1-20(2,3)26-19(24)6-4-5-14-7-9-16(10-8-14)25-18-12-15(13-22)11-17(21)23-18/h7-12H,4-6H2,1-3H3
InChIKeySFEBNXGODOBTHH-UHFFFAOYSA-N
XLogP5.06
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.85
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate?
The IUPAC name of tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate (CID 160818081) is tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate.
What is the SMILES notation for tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate?
The canonical SMILES for tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate is CC(C)(C)OC(=O)CCCc1ccc(Oc2cc(C#N)cc(Cl)n2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate?
The InChIKey is SFEBNXGODOBTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-20(2,3)26-19(24)6-4-5-14-7-9-16(10-8-14)25-18-12-15(13-22)11-17(21)23-18/h7-12H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate?
tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate has a molecular weight of 372.85 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate is sourced from PubChem (CID 160818081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).