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

C21H19Cl2N3O5 — CID 53246329

IUPAC3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc(OC4CC(C(=O)O)C4)cc3Cl)no2)cc1Cl
InChIInChI=1S/C21H19Cl2N3O5/c1-10(2)29-20-17(23)7-12(9-24-20)19-25-18(26-31-19)15-4-3-13(8-16(15)22)30-14-5-11(6-14)21(27)28/h3-4,7-11,14H,5-6H2,1-2H3,(H,27,28)
InChIKeyFPSCIMVBYJOODJ-UHFFFAOYSA-N
MW464.31 g/mol
LogP5.13
Rot. Bonds7

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

3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid (PubChem CID 53246329) has the molecular formula C21H19Cl2N3O5 and a molecular weight of 464.31 g/mol. Its IUPAC name is 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid
PubChem CID53246329
Molecular FormulaC21H19Cl2N3O5
Molecular Weight464.31 g/mol
Exact Mass463.07
IUPAC Name3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc(OC4CC(C(=O)O)C4)cc3Cl)no2)cc1Cl
InChIInChI=1S/C21H19Cl2N3O5/c1-10(2)29-20-17(23)7-12(9-24-20)19-25-18(26-31-19)15-4-3-13(8-16(15)22)30-14-5-11(6-14)21(27)28/h3-4,7-11,14H,5-6H2,1-2H3,(H,27,28)
InChIKeyFPSCIMVBYJOODJ-UHFFFAOYSA-N
XLogP5.13
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.31
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid (CID 53246329) is 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid is CC(C)Oc1ncc(-c2nc(-c3ccc(OC4CC(C(=O)O)C4)cc3Cl)no2)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid?
The InChIKey is FPSCIMVBYJOODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O5/c1-10(2)29-20-17(23)7-12(9-24-20)19-25-18(26-31-19)15-4-3-13(8-16(15)22)30-14-5-11(6-14)21(27)28/h3-4,7-11,14H,5-6H2,1-2H3,(H,27,28).
What are the key properties of 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid?
3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid has a molecular weight of 464.31 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 53246329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).