4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid

C26H24N4O4 — CID 143217457

About 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid

4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid (PubChem CID 143217457) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid
• PubChem CID: 143217457
• Molecular Formula: C26H24N4O4
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.18
• IUPAC Name: 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid
• SMILES: CC(C)c1ccc(NC(=O)Nc2cccc(-c3nnc(Cc4ccc(C(=O)O)cc4)o3)c2)cc1
• InChI: InChI=1S/C26H24N4O4/c1-16(2)18-10-12-21(13-11-18)27-26(33)28-22-5-3-4-20(15-22)24-30-29-23(34-24)14-17-6-8-19(9-7-17)25(31)32/h3-13,15-16H,14H2,1-2H3,(H,31,32)(H2,27,28,33)
• InChIKey: LRSUAZUAXMEWFF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 117.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid?

The IUPAC name of 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid (CID 143217457) is 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid is CC(C)c1ccc(NC(=O)Nc2cccc(-c3nnc(Cc4ccc(C(=O)O)cc4)o3)c2)cc1.

What is the InChIKey of 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid?

The InChIKey is LRSUAZUAXMEWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-16(2)18-10-12-21(13-11-18)27-26(33)28-22-5-3-4-20(15-22)24-30-29-23(34-24)14-17-6-8-19(9-7-17)25(31)32/h3-13,15-16H,14H2,1-2H3,(H,31,32)(H2,27,28,33).

What are the key properties of 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid?

4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid has a molecular weight of 456.50 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 143217457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).