2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide

C21H13ClFN3O5 — CID 44722794

IUPAC2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1-c1ccno1)N/N=C/c1coc2ccc(F)cc2c1=O
InChIInChI=1S/C21H13ClFN3O5/c22-13-1-3-17(15(7-13)19-5-6-25-31-19)30-11-20(27)26-24-9-12-10-29-18-4-2-14(23)8-16(18)21(12)28/h1-10H,11H2,(H,26,27)/b24-9+
InChIKeyMMVUCXOUGVOEEK-PGGKNCGUSA-N
MW441.80 g/mol
LogP3.77
Rot. Bonds6

About 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide

2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide (PubChem CID 44722794) has the molecular formula C21H13ClFN3O5 and a molecular weight of 441.80 g/mol. Its IUPAC name is 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide
PubChem CID44722794
Molecular FormulaC21H13ClFN3O5
Molecular Weight441.80 g/mol
Exact Mass441.05
IUPAC Name2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1-c1ccno1)N/N=C/c1coc2ccc(F)cc2c1=O
InChIInChI=1S/C21H13ClFN3O5/c22-13-1-3-17(15(7-13)19-5-6-25-31-19)30-11-20(27)26-24-9-12-10-29-18-4-2-14(23)8-16(18)21(12)28/h1-10H,11H2,(H,26,27)/b24-9+
InChIKeyMMVUCXOUGVOEEK-PGGKNCGUSA-N
XLogP3.77
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide
CID 44722797
2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide
CID 44723070
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6166181
N-[(E)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]-2-[4-fluoro-2-(1,2-oxazol-5-yl)phenoxy]acetamide
CID 44723145
N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide
CID 1022244
[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
CID 6887527
N-[(E)-benzylideneamino]-2-[2-(1,2-oxazol-5-yl)phenoxy]acetamide
CID 44722987
N'-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 6899506
N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44727158
3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3278227
4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide
CID 17385518
2-(2,4-dichlorophenoxy)-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 667961

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide (CID 44722794) is 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide is O=C(COc1ccc(Cl)cc1-c1ccno1)N/N=C/c1coc2ccc(F)cc2c1=O.
What is the InChIKey of 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide?
The InChIKey is MMVUCXOUGVOEEK-PGGKNCGUSA-N. The full InChI is InChI=1S/C21H13ClFN3O5/c22-13-1-3-17(15(7-13)19-5-6-25-31-19)30-11-20(27)26-24-9-12-10-29-18-4-2-14(23)8-16(18)21(12)28/h1-10H,11H2,(H,26,27)/b24-9+.
What are the key properties of 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide?
2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide has a molecular weight of 441.80 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 44722794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).