N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide

C20H17Cl2N3O4 — CID 16962059

About N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide

N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide (PubChem CID 16962059) has the molecular formula C20H17Cl2N3O4 and a molecular weight of 434.28 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
• PubChem CID: 16962059
• Molecular Formula: C20H17Cl2N3O4
• Molecular Weight: 434.28 g/mol
• Exact Mass: 433.06
• IUPAC Name: N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
• SMILES: CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CCc1ncc(-c2ccccc2Cl)o1
• InChI: InChI=1S/C20H17Cl2N3O4/c1-24(12-13-10-14(25(27)28)6-7-16(13)21)20(26)9-8-19-23-11-18(29-19)15-4-2-3-5-17(15)22/h2-7,10-11H,8-9,12H2,1H3
• InChIKey: LOJIZBRFUOETAR-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 89.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.28
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide?

The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide (CID 16962059) is N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide.

What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide?

The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide is CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CCc1ncc(-c2ccccc2Cl)o1.

What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide?

The InChIKey is LOJIZBRFUOETAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4/c1-24(12-13-10-14(25(27)28)6-7-16(13)21)20(26)9-8-19-23-11-18(29-19)15-4-2-3-5-17(15)22/h2-7,10-11H,8-9,12H2,1H3.

What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide?

N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide has a molecular weight of 434.28 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-5-nitrophenyl)methyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide is sourced from PubChem (CID 16962059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).