5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid

C24H25ClN4O4 — CID 67262076

IUPAC5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4nn(C(C)CCCC(=O)O)cc34)no2)cc1Cl
InChIInChI=1S/C24H25ClN4O4/c1-14(2)32-21-11-10-16(12-19(21)25)24-26-23(28-33-24)17-7-5-8-20-18(17)13-29(27-20)15(3)6-4-9-22(30)31/h5,7-8,10-15H,4,6,9H2,1-3H3,(H,30,31)
InChIKeyOWSHMIMGSCRHDM-UHFFFAOYSA-N
MW468.94 g/mol
LogP6.01
Rot. Bonds9

About 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid

5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid (PubChem CID 67262076) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid.

Molecular Properties

Compound Name5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid
PubChem CID67262076
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4nn(C(C)CCCC(=O)O)cc34)no2)cc1Cl
InChIInChI=1S/C24H25ClN4O4/c1-14(2)32-21-11-10-16(12-19(21)25)24-26-23(28-33-24)17-7-5-8-20-18(17)13-29(27-20)15(3)6-4-9-22(30)31/h5,7-8,10-15H,4,6,9H2,1-3H3,(H,30,31)
InChIKeyOWSHMIMGSCRHDM-UHFFFAOYSA-N
XLogP6.01
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid?
The IUPAC name of 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid (CID 67262076) is 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid.
What is the SMILES notation for 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid?
The canonical SMILES for 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4nn(C(C)CCCC(=O)O)cc34)no2)cc1Cl.
What is the InChIKey of 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid?
The InChIKey is OWSHMIMGSCRHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-14(2)32-21-11-10-16(12-19(21)25)24-26-23(28-33-24)17-7-5-8-20-18(17)13-29(27-20)15(3)6-4-9-22(30)31/h5,7-8,10-15H,4,6,9H2,1-3H3,(H,30,31).
What are the key properties of 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid?
5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid has a molecular weight of 468.94 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid is sourced from PubChem (CID 67262076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).