3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide

C21H11Cl2F3N2O4 — CID 2729961

IUPAC3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C21H11Cl2F3N2O4/c1-9-17(19(28-32-9)18-13(22)3-2-4-14(18)23)20(30)27-10-5-6-11-12(21(24,25)26)8-16(29)31-15(11)7-10/h2-8H,1H3,(H,27,30)
InChIKeyNEBOCBHXEDWJRJ-UHFFFAOYSA-N
MW483.23 g/mol
LogP6.33
Rot. Bonds3

About 3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide (PubChem CID 2729961) has the molecular formula C21H11Cl2F3N2O4 and a molecular weight of 483.23 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide
PubChem CID2729961
Molecular FormulaC21H11Cl2F3N2O4
Molecular Weight483.23 g/mol
Exact Mass482.00
IUPAC Name3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C21H11Cl2F3N2O4/c1-9-17(19(28-32-9)18-13(22)3-2-4-14(18)23)20(30)27-10-5-6-11-12(21(24,25)26)8-16(29)31-15(11)7-10/h2-8H,1H3,(H,27,30)
InChIKeyNEBOCBHXEDWJRJ-UHFFFAOYSA-N
XLogP6.33
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.23
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-(2,5-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1129476
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methoxyphenyl]-5-methylisoxazole-4-carboxamide
CID 11568561
3-(2-chlorophenyl)-5-methyl-N-(3-propoxyphenyl)-1,2-oxazole-4-carboxamide
CID 6483814
3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1221918
Ethyl 4-(3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido)benzoate
CID 985377
3-(2-chloro-6-fluorophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 25163787
4-(Acetylamino)phenyl 3-(2-chlorophenyl)-5-methyl-4-isoxazolecarboxylate
CID 1022225
5-methyl-N-(4-methyl-2-oxochromen-7-yl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 2117969
3-(2-chlorophenyl)-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4682896
3-(2-chloro-6-fluoro-phenyl)-5-methyl-N-(6-nitro-2-oxo-chromen-3-yl)isoxazole-4-carboxamide
CID 342619
Isoxazole-4-carboxamide, 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methoxy-2-nitrophenyl)-
CID 540354
3-(2-chloro-6-fluorophenyl)-N-(4-methoxyphenyl)-5-methyl-4-isoxazolecarboxamide
CID 1022224

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide (CID 2729961) is 3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide?
The InChIKey is NEBOCBHXEDWJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2F3N2O4/c1-9-17(19(28-32-9)18-13(22)3-2-4-14(18)23)20(30)27-10-5-6-11-12(21(24,25)26)8-16(29)31-15(11)7-10/h2-8H,1H3,(H,27,30).
What are the key properties of 3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 483.23 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2729961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).