2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid

C27H22Cl2N2O5 — CID 25263399

About 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid

2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 25263399) has the molecular formula C27H22Cl2N2O5 and a molecular weight of 525.39 g/mol. Its IUPAC name is 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
• PubChem CID: 25263399
• Molecular Formula: C27H22Cl2N2O5
• Molecular Weight: 525.39 g/mol
• Exact Mass: 524.09
• IUPAC Name: 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
• SMILES: Cc1ccccc1-c1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H22Cl2N2O5/c1-16-5-2-3-8-20(16)26-24(25(31-36-26)18-7-4-6-17(13-18)14-23(32)33)27(34)30-11-12-35-22-10-9-19(28)15-21(22)29/h2-10,13,15H,11-12,14H2,1H3,(H,30,34)(H,32,33)
• InChIKey: MAJGTGCBCFNXIJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.39
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?

The IUPAC name of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (CID 25263399) is 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is Cc1ccccc1-c1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?

The InChIKey is MAJGTGCBCFNXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5/c1-16-5-2-3-8-20(16)26-24(25(31-36-26)18-7-4-6-17(13-18)14-23(32)33)27(34)30-11-12-35-22-10-9-19(28)15-21(22)29/h2-10,13,15H,11-12,14H2,1H3,(H,30,34)(H,32,33).

What are the key properties of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?

2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid has a molecular weight of 525.39 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 25263399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).