3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid

C20H20ClN3O4 — CID 11697013

IUPAC3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C)c(Cl)c2)n1
InChIInChI=1S/C20H20ClN3O4/c1-11(2)27-20-16(21)9-14(10-22-20)19-23-18(24-28-19)15-6-4-13(8-12(15)3)5-7-17(25)26/h4,6,8-11H,5,7H2,1-3H3,(H,25,26)
InChIKeyUHRJSAKDHQPMAD-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.56
Rot. Bonds7

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

3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid (PubChem CID 11697013) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
PubChem CID11697013
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C)c(Cl)c2)n1
InChIInChI=1S/C20H20ClN3O4/c1-11(2)27-20-16(21)9-14(10-22-20)19-23-18(24-28-19)15-6-4-13(8-12(15)3)5-7-17(25)26/h4,6,8-11H,5,7H2,1-3H3,(H,25,26)
InChIKeyUHRJSAKDHQPMAD-UHFFFAOYSA-N
XLogP4.56
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid (CID 11697013) is 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C)c(Cl)c2)n1.
What is the InChIKey of 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The InChIKey is UHRJSAKDHQPMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-11(2)27-20-16(21)9-14(10-22-20)19-23-18(24-28-19)15-6-4-13(8-12(15)3)5-7-17(25)26/h4,6,8-11H,5,7H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid has a molecular weight of 401.85 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 11697013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).