5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione

C17H16FN3O3 — CID 91116587

IUPAC5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione
SMILESCN(C)CC/N=C1\CC(=O)c2oc(-c3ccc(F)cc3)nc2C1=O
InChIInChI=1S/C17H16FN3O3/c1-21(2)8-7-19-12-9-13(22)16-14(15(12)23)20-17(24-16)10-3-5-11(18)6-4-10/h3-6H,7-9H2,1-2H3/b19-12+
InChIKeyABCFZXDFJPFCAS-XDHOZWIPSA-N
MW329.33 g/mol
LogP2.25
Rot. Bonds4

About 5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione

5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione (PubChem CID 91116587) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione
PubChem CID91116587
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione
SMILESCN(C)CC/N=C1\CC(=O)c2oc(-c3ccc(F)cc3)nc2C1=O
InChIInChI=1S/C17H16FN3O3/c1-21(2)8-7-19-12-9-13(22)16-14(15(12)23)20-17(24-16)10-3-5-11(18)6-4-10/h3-6H,7-9H2,1-2H3/b19-12+
InChIKeyABCFZXDFJPFCAS-XDHOZWIPSA-N
XLogP2.25
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
CID 91417969
5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91570473
2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
CID 91574308
2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione
CID 90830620
6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione
CID 91216548
5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione
CID 91418574
6-[2-(dimethylamino)ethylamino]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazole-4,7-dione
CID 68958711
2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
CID 67210261
2-ethyl-6-(4-fluorophenyl)imino-1,3-benzoxazole-4,7-dione
CID 91371698
6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione
CID 67211064
sodium;N-[2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]ethyl]methanesulfonamide;hydride
CID 173080381
6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione
CID 91151640

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione?
The IUPAC name of 5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione (CID 91116587) is 5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione is CN(C)CC/N=C1\CC(=O)c2oc(-c3ccc(F)cc3)nc2C1=O.
What is the InChIKey of 5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione?
The InChIKey is ABCFZXDFJPFCAS-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-21(2)8-7-19-12-9-13(22)16-14(15(12)23)20-17(24-16)10-3-5-11(18)6-4-10/h3-6H,7-9H2,1-2H3/b19-12+.
What are the key properties of 5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione?
5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione has a molecular weight of 329.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 91116587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).