5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one

C23H25ClN2O4 — CID 68635032

About 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one

5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one (PubChem CID 68635032) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one.

Molecular Properties

• Compound Name: 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one
• PubChem CID: 68635032
• Molecular Formula: C23H25ClN2O4
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.15
• IUPAC Name: 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one
• SMILES: COc1c(CCCC(C)=O)cccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1
• InChI: InChI=1S/C23H25ClN2O4/c1-14(2)29-20-12-11-17(13-19(20)24)23-25-22(26-30-23)18-10-6-9-16(21(18)28-4)8-5-7-15(3)27/h6,9-14H,5,7-8H2,1-4H3
• InChIKey: IAHJMLQPNGXYIY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 74.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one?

The IUPAC name of 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one (CID 68635032) is 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one.

What is the SMILES notation for 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one?

The canonical SMILES for 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one is COc1c(CCCC(C)=O)cccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1.

What is the InChIKey of 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one?

The InChIKey is IAHJMLQPNGXYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-14(2)29-20-12-11-17(13-19(20)24)23-25-22(26-30-23)18-10-6-9-16(21(18)28-4)8-5-7-15(3)27/h6,9-14H,5,7-8H2,1-4H3.

What are the key properties of 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one?

5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one has a molecular weight of 428.92 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one is sourced from PubChem (CID 68635032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).