2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide

C19H16FN3O6 — CID 16879379

IUPAC2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCOc1ccc(-c2cc(CC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)no2)cc1OC
InChIInChI=1S/C19H16FN3O6/c1-27-16-6-3-11(7-18(16)28-2)17-9-13(22-29-17)10-19(24)21-12-4-5-14(20)15(8-12)23(25)26/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyKSVWGRKXWYWQMA-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.59
Rot. Bonds7

About 2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide

2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 16879379) has the molecular formula C19H16FN3O6 and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
PubChem CID16879379
Molecular FormulaC19H16FN3O6
Molecular Weight401.35 g/mol
Exact Mass401.10
IUPAC Name2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCOc1ccc(-c2cc(CC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)no2)cc1OC
InChIInChI=1S/C19H16FN3O6/c1-27-16-6-3-11(7-18(16)28-2)17-9-13(22-29-17)10-19(24)21-12-4-5-14(20)15(8-12)23(25)26/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyKSVWGRKXWYWQMA-UHFFFAOYSA-N
XLogP3.59
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 16879383
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16879344
2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-N-(3-nitrophenyl)acetamide
CID 16879164
N-(4-fluoro-3-nitrophenyl)-2-(2-methoxyphenyl)acetamide
CID 3377488
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
CID 51180014
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]acetamide
CID 16879212
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 16879363
N-(3-chloro-2-methylphenyl)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]acetamide
CID 16879374
2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-(4-methylphenyl)acetamide
CID 16878981
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 16879298
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 16879285
N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504125

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide (CID 16879379) is 2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide is COc1ccc(-c2cc(CC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)no2)cc1OC.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The InChIKey is KSVWGRKXWYWQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O6/c1-27-16-6-3-11(7-18(16)28-2)17-9-13(22-29-17)10-19(24)21-12-4-5-14(20)15(8-12)23(25)26/h3-9H,10H2,1-2H3,(H,21,24).
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 401.35 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 16879379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).