5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid

C30H30FN3O4 — CID 158603724

About 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid

5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid (PubChem CID 158603724) has the molecular formula C30H30FN3O4 and a molecular weight of 515.59 g/mol. Its IUPAC name is 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid
• PubChem CID: 158603724
• Molecular Formula: C30H30FN3O4
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.22
• IUPAC Name: 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid
• SMILES: CCC(C)C(Nc1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1)c1ccc(C(=O)CCCC(=O)O)cc1
• InChI: InChI=1S/C30H30FN3O4/c1-3-19(2)28(21-9-7-20(8-10-21)26(35)5-4-6-27(36)37)32-25-17-13-23(14-18-25)30-34-33-29(38-30)22-11-15-24(31)16-12-22/h7-19,28,32H,3-6H2,1-2H3,(H,36,37)
• InChIKey: HVYMBDOQASCKPL-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid (CID 158603724) is 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid is CCC(C)C(Nc1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1)c1ccc(C(=O)CCCC(=O)O)cc1.

What is the InChIKey of 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid?

The InChIKey is HVYMBDOQASCKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4/c1-3-19(2)28(21-9-7-20(8-10-21)26(35)5-4-6-27(36)37)32-25-17-13-23(14-18-25)30-34-33-29(38-30)22-11-15-24(31)16-12-22/h7-19,28,32H,3-6H2,1-2H3,(H,36,37).

What are the key properties of 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid?

5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid has a molecular weight of 515.59 g/mol, XLogP of 7.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 158603724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).