6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione

C18H18FN3O4 — CID 91216548

IUPAC6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione
SMILESCOc1cccc(F)c1-c1nc2c(o1)C(=O)/C(=N/CCN(C)C)CC2=O
InChIInChI=1S/C18H18FN3O4/c1-22(2)8-7-20-11-9-12(23)15-17(16(11)24)26-18(21-15)14-10(19)5-4-6-13(14)25-3/h4-6H,7-9H2,1-3H3/b20-11+
InChIKeySAQGKWZJHOYNBP-RGVLZGJSSA-N
MW359.36 g/mol
LogP2.26
Rot. Bonds5

About 6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione

6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione (PubChem CID 91216548) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione
PubChem CID91216548
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione
SMILESCOc1cccc(F)c1-c1nc2c(o1)C(=O)/C(=N/CCN(C)C)CC2=O
InChIInChI=1S/C18H18FN3O4/c1-22(2)8-7-20-11-9-12(23)15-17(16(11)24)26-18(21-15)14-10(19)5-4-6-13(14)25-3/h4-6H,7-9H2,1-3H3/b20-11+
InChIKeySAQGKWZJHOYNBP-RGVLZGJSSA-N
XLogP2.26
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
CID 91574308
5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91116587
5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91570473
2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
CID 91417969
2-(4-fluorophenyl)-6-(2-pyrrolidin-1-ylethylimino)-1,3-benzoxazole-4,7-dione
CID 90830620
2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione
CID 67210869
4-ethyl-2-(2-fluoro-6-methoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 104842369
2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione
CID 123531449
5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione
CID 91418574
2-(2,6-difluorophenyl)-5-(2-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 68520217
4-(chloromethyl)-2-(2-fluoro-6-methoxyphenyl)-1,3-oxazole
CID 65431930
2-(2,6-difluorophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-oxazole-4-carboxamide
CID 59587395

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione?
The IUPAC name of 6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione (CID 91216548) is 6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione is COc1cccc(F)c1-c1nc2c(o1)C(=O)/C(=N/CCN(C)C)CC2=O.
What is the InChIKey of 6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione?
The InChIKey is SAQGKWZJHOYNBP-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-22(2)8-7-20-11-9-12(23)15-17(16(11)24)26-18(21-15)14-10(19)5-4-6-13(14)25-3/h4-6H,7-9H2,1-3H3/b20-11+.
What are the key properties of 6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione?
6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione has a molecular weight of 359.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 91216548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).