3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C18H13ClFN3O5 — CID 1320111

IUPAC3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClFN3O5/c1-9-15(17(22-28-9)16-11(19)4-3-5-12(16)20)18(24)21-10-6-7-14(27-2)13(8-10)23(25)26/h3-8H,1-2H3,(H,21,24)
InChIKeyCSCVHKHFBXHYNZ-UHFFFAOYSA-N
MW405.77 g/mol
LogP4.61
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1320111) has the molecular formula C18H13ClFN3O5 and a molecular weight of 405.77 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1320111
Molecular FormulaC18H13ClFN3O5
Molecular Weight405.77 g/mol
Exact Mass405.05
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClFN3O5/c1-9-15(17(22-28-9)16-11(19)4-3-5-12(16)20)18(24)21-10-6-7-14(27-2)13(8-10)23(25)26/h3-8H,1-2H3,(H,21,24)
InChIKeyCSCVHKHFBXHYNZ-UHFFFAOYSA-N
XLogP4.61
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 1320111) is 3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is CSCVHKHFBXHYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O5/c1-9-15(17(22-28-9)16-11(19)4-3-5-12(16)20)18(24)21-10-6-7-14(27-2)13(8-10)23(25)26/h3-8H,1-2H3,(H,21,24).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 405.77 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-(4-methoxy-3-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1320111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).