3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide

C22H20ClFN2O3 — CID 34845026

About 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide (PubChem CID 34845026) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 34845026
• Molecular Formula: C22H20ClFN2O3
• Molecular Weight: 414.86 g/mol
• Exact Mass: 414.11
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide
• SMILES: C=CCOc1ccc(CN(C)C(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
• InChI: InChI=1S/C22H20ClFN2O3/c1-4-12-28-16-10-8-15(9-11-16)13-26(3)22(27)19-14(2)29-25-21(19)20-17(23)6-5-7-18(20)24/h4-11H,1,12-13H2,2-3H3
• InChIKey: FYYBSKPPTLKWKF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.86
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide (CID 34845026) is 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide is C=CCOc1ccc(CN(C)C(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide?

The InChIKey is FYYBSKPPTLKWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c1-4-12-28-16-10-8-15(9-11-16)13-26(3)22(27)19-14(2)29-25-21(19)20-17(23)6-5-7-18(20)24/h4-11H,1,12-13H2,2-3H3.

What are the key properties of 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide?

3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 414.86 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 34845026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).