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

C17H13F4N3O3 — CID 91570473

IUPAC5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione
SMILESCN(C)CC/N=C1\CC(=O)c2oc(-c3cc(F)c(F)c(F)c3F)nc2C1=O
InChIInChI=1S/C17H13F4N3O3/c1-24(2)4-3-22-9-6-10(25)16-14(15(9)26)23-17(27-16)7-5-8(18)12(20)13(21)11(7)19/h5H,3-4,6H2,1-2H3/b22-9+
InChIKeyFPCXJWUHOHLQMG-LSFURLLWSA-N
MW383.30 g/mol
LogP2.67
Rot. Bonds4

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

5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione (PubChem CID 91570473) has the molecular formula C17H13F4N3O3 and a molecular weight of 383.30 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione
PubChem CID91570473
Molecular FormulaC17H13F4N3O3
Molecular Weight383.30 g/mol
Exact Mass383.09
IUPAC Name5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione
SMILESCN(C)CC/N=C1\CC(=O)c2oc(-c3cc(F)c(F)c(F)c3F)nc2C1=O
InChIInChI=1S/C17H13F4N3O3/c1-24(2)4-3-22-9-6-10(25)16-14(15(9)26)23-17(27-16)7-5-8(18)12(20)13(21)11(7)19/h5H,3-4,6H2,1-2H3/b22-9+
InChIKeyFPCXJWUHOHLQMG-LSFURLLWSA-N
XLogP2.67
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91053759
5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione
CID 91418574
5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91116587
2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
CID 91574308
2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
CID 91417969
6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione
CID 91216548
6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione
CID 67211114
5-[2-(dimethylamino)ethylimino]-2-(piperidin-1-ylmethyl)-1,3-benzothiazole-4,7-dione
CID 91042463
2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione
CID 90830620
6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione
CID 91151640
5-[2-(dimethylamino)ethylimino]-2-ethyl-6-methyl-1,3-benzoxazole-4,7-dione
CID 90909364
6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione
CID 67211064

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione?
The IUPAC name of 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione (CID 91570473) is 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione is CN(C)CC/N=C1\CC(=O)c2oc(-c3cc(F)c(F)c(F)c3F)nc2C1=O.
What is the InChIKey of 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione?
The InChIKey is FPCXJWUHOHLQMG-LSFURLLWSA-N. The full InChI is InChI=1S/C17H13F4N3O3/c1-24(2)4-3-22-9-6-10(25)16-14(15(9)26)23-17(27-16)7-5-8(18)12(20)13(21)11(7)19/h5H,3-4,6H2,1-2H3/b22-9+.
What are the key properties of 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione?
5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione has a molecular weight of 383.30 g/mol, XLogP of 2.67, 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-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 91570473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).