5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

C28H26F3N3O9 — CID 15959330

IUPAC5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O5.C13H16F3N3O4/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h1-7,16-18H;7-8H,3-6H2,1-2H3
InChIKeyHFMRSNGAMNZYQF-UHFFFAOYSA-N
MW605.52 g/mol
LogP6.72
Rot. Bonds8

About 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline (PubChem CID 15959330) has the molecular formula C28H26F3N3O9 and a molecular weight of 605.52 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
PubChem CID15959330
Molecular FormulaC28H26F3N3O9
Molecular Weight605.52 g/mol
Exact Mass605.16
IUPAC Name5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O5.C13H16F3N3O4/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h1-7,16-18H;7-8H,3-6H2,1-2H3
InChIKeyHFMRSNGAMNZYQF-UHFFFAOYSA-N
XLogP6.72
TPSA180.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.52
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
CID 66722646
CID 66722646
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360
7-[4-(diethylamino)butoxy]-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 54675067
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)
CID 139061674
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 131738913
[5-hydroxy-3-(4-nitrophenyl)-4-oxochromen-7-yl] formate
CID 15731457
tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 67521570
5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one
CID 11013649
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
3-(4-bromophenyl)-7-ethoxy-5-hydroxychromen-4-one
CID 154926299
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 23729149

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline?
The IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline (CID 15959330) is 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline is CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline?
The InChIKey is HFMRSNGAMNZYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5.C13H16F3N3O4/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h1-7,16-18H;7-8H,3-6H2,1-2H3.
What are the key properties of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline?
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline has a molecular weight of 605.52 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 15959330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).