2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide

C27H20Cl3FN2O4 — CID 11541365

About 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide

2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide (PubChem CID 11541365) has the molecular formula C27H20Cl3FN2O4 and a molecular weight of 561.82 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide
• PubChem CID: 11541365
• Molecular Formula: C27H20Cl3FN2O4
• Molecular Weight: 561.82 g/mol
• Exact Mass: 560.05
• IUPAC Name: 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide
• SMILES: COc1cccc(Cl)c1-c1cc(-c2cccc(N(CCC(=O)c3ccc(F)cc3)C(=O)C(Cl)Cl)c2)on1
• InChI: InChI=1S/C27H20Cl3FN2O4/c1-36-23-7-3-6-20(28)25(23)21-15-24(37-32-21)17-4-2-5-19(14-17)33(27(35)26(29)30)13-12-22(34)16-8-10-18(31)11-9-16/h2-11,14-15,26H,12-13H2,1H3
• InChIKey: YQXLESXAXAFDMS-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.82
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide?

The IUPAC name of 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide (CID 11541365) is 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide.

What is the SMILES notation for 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide?

The canonical SMILES for 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide is COc1cccc(Cl)c1-c1cc(-c2cccc(N(CCC(=O)c3ccc(F)cc3)C(=O)C(Cl)Cl)c2)on1.

What is the InChIKey of 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide?

The InChIKey is YQXLESXAXAFDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl3FN2O4/c1-36-23-7-3-6-20(28)25(23)21-15-24(37-32-21)17-4-2-5-19(14-17)33(27(35)26(29)30)13-12-22(34)16-8-10-18(31)11-9-16/h2-11,14-15,26H,12-13H2,1H3.

What are the key properties of 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide?

2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide has a molecular weight of 561.82 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[3-[3-(2-chloro-6-methoxyphenyl)-1,2-oxazol-5-yl]phenyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]acetamide is sourced from PubChem (CID 11541365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).