4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid

C24H21Cl2NO4 — CID 138602243

About 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid

4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid (PubChem CID 138602243) has the molecular formula C24H21Cl2NO4 and a molecular weight of 458.34 g/mol. Its IUPAC name is 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid
• PubChem CID: 138602243
• Molecular Formula: C24H21Cl2NO4
• Molecular Weight: 458.34 g/mol
• Exact Mass: 457.08
• IUPAC Name: 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(COCC/C=C/c2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
• InChI: InChI=1S/C24H21Cl2NO4/c25-19-5-3-6-20(26)21(19)22-18(23(31-27-22)16-11-12-16)4-1-2-13-30-14-15-7-9-17(10-8-15)24(28)29/h1,3-10,16H,2,11-14H2,(H,28,29)/b4-1+
• InChIKey: RTDXIMRAXYFBFY-DAFODLJHSA-N
• XLogP: 6.84
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.34
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid?

The IUPAC name of 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid (CID 138602243) is 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid is O=C(O)c1ccc(COCC/C=C/c2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.

What is the InChIKey of 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid?

The InChIKey is RTDXIMRAXYFBFY-DAFODLJHSA-N. The full InChI is InChI=1S/C24H21Cl2NO4/c25-19-5-3-6-20(26)21(19)22-18(23(31-27-22)16-11-12-16)4-1-2-13-30-14-15-7-9-17(10-8-15)24(28)29/h1,3-10,16H,2,11-14H2,(H,28,29)/b4-1+.

What are the key properties of 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid?

4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid has a molecular weight of 458.34 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid is sourced from PubChem (CID 138602243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).