5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)

C27H22N4O7 — CID 139061674

IUPAC5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O5.2C6H6N2O/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;2*7-6(9)5-1-3-8-4-2-5/h1-7,16-18H;2*1-4H,(H2,7,9)
InChIKeyDTOFRSWWBHWRIO-UHFFFAOYSA-N
MW514.49 g/mol
LogP2.94
Rot. Bonds3

About 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)

5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide) (PubChem CID 139061674) has the molecular formula C27H22N4O7 and a molecular weight of 514.49 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide).

Molecular Properties

Compound Name5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)
PubChem CID139061674
Molecular FormulaC27H22N4O7
Molecular Weight514.49 g/mol
Exact Mass514.15
IUPAC Name5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O5.2C6H6N2O/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;2*7-6(9)5-1-3-8-4-2-5/h1-7,16-18H;2*1-4H,(H2,7,9)
InChIKeyDTOFRSWWBHWRIO-UHFFFAOYSA-N
XLogP2.94
TPSA202.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate
CID 72544041
CID 66722646
CID 66722646
calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;hydride
CID 173012040
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360
3-(3-chloro-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 90876444
7-(difluoromethoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 25061265
5,7-dihydroxy-3-pyridin-2-ylchromen-4-one
CID 5413046
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
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 161247477
[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] dihydrogen phosphate
CID 91573252
5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one
CID 24971216
(2R,3R,4R,5S,6R)-6-[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124934066

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)?
The IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide) (CID 139061674) is 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide).
What is the SMILES notation for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)?
The canonical SMILES for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide) is NC(=O)c1ccncc1.NC(=O)c1ccncc1.O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)?
The InChIKey is DTOFRSWWBHWRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5.2C6H6N2O/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;2*7-6(9)5-1-3-8-4-2-5/h1-7,16-18H;2*1-4H,(H2,7,9).
What are the key properties of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)?
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide) has a molecular weight of 514.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide) is sourced from PubChem (CID 139061674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).