tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate

C25H27Cl2N3O5 — CID 58404400

IUPACtert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc(OC4CC(C(=O)OC(C)(C)C)C4)cc3Cl)no2)cc1Cl
InChIInChI=1S/C25H27Cl2N3O5/c1-13(2)32-23-20(27)10-15(12-28-23)22-29-21(30-35-22)18-7-6-16(11-19(18)26)33-17-8-14(9-17)24(31)34-25(3,4)5/h6-7,10-14,17H,8-9H2,1-5H3
InChIKeyGYYSHUDYMRGZIS-UHFFFAOYSA-N
MW520.41 g/mol
LogP6.39
Rot. Bonds7

About tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate

tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate (PubChem CID 58404400) has the molecular formula C25H27Cl2N3O5 and a molecular weight of 520.41 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate
PubChem CID58404400
Molecular FormulaC25H27Cl2N3O5
Molecular Weight520.41 g/mol
Exact Mass519.13
IUPAC Nametert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc(OC4CC(C(=O)OC(C)(C)C)C4)cc3Cl)no2)cc1Cl
InChIInChI=1S/C25H27Cl2N3O5/c1-13(2)32-23-20(27)10-15(12-28-23)22-29-21(30-35-22)18-7-6-16(11-19(18)26)33-17-8-14(9-17)24(31)34-25(3,4)5/h6-7,10-14,17H,8-9H2,1-5H3
InChIKeyGYYSHUDYMRGZIS-UHFFFAOYSA-N
XLogP6.39
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.41
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate (CID 58404400) is tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate is CC(C)Oc1ncc(-c2nc(-c3ccc(OC4CC(C(=O)OC(C)(C)C)C4)cc3Cl)no2)cc1Cl.
What is the InChIKey of tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate?
The InChIKey is GYYSHUDYMRGZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O5/c1-13(2)32-23-20(27)10-15(12-28-23)22-29-21(30-35-22)18-7-6-16(11-19(18)26)33-17-8-14(9-17)24(31)34-25(3,4)5/h6-7,10-14,17H,8-9H2,1-5H3.
What are the key properties of tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate?
tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate has a molecular weight of 520.41 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 58404400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).