4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C25H21Cl2N3O6 — CID 138601974

About 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 138601974) has the molecular formula C25H21Cl2N3O6 and a molecular weight of 530.36 g/mol. Its IUPAC name is 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
• PubChem CID: 138601974
• Molecular Formula: C25H21Cl2N3O6
• Molecular Weight: 530.36 g/mol
• Exact Mass: 529.08
• IUPAC Name: 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2noc(COCCOCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)n2)cc1
• InChI: InChI=1S/C25H21Cl2N3O6/c26-18-2-1-3-19(27)21(18)22-17(23(36-29-22)14-4-5-14)12-33-10-11-34-13-20-28-24(30-35-20)15-6-8-16(9-7-15)25(31)32/h1-3,6-9,14H,4-5,10-13H2,(H,31,32)
• InChIKey: AYTJNFOGBWHQLW-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 120.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.36
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?

The IUPAC name of 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 138601974) is 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

What is the SMILES notation for 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?

The canonical SMILES for 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc(COCCOCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)n2)cc1.

What is the InChIKey of 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?

The InChIKey is AYTJNFOGBWHQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O6/c26-18-2-1-3-19(27)21(18)22-17(23(36-29-22)14-4-5-14)12-33-10-11-34-13-20-28-24(30-35-20)15-6-8-16(9-7-15)25(31)32/h1-3,6-9,14H,4-5,10-13H2,(H,31,32).

What are the key properties of 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?

4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 530.36 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]ethoxymethyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 138601974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).