5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one

C26H20O9 — CID 56641636

IUPAC5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one
SMILESCOc1cc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)ccc1O
InChIInChI=1S/C26H20O9/c1-33-21-10-14(3-9-19(21)30)2-6-17(28)13-34-26-24(32)23-20(31)11-18(29)12-22(23)35-25(26)15-4-7-16(27)8-5-15/h2-12,27,29-31H,13H2,1H3/b6-2+
InChIKeyKMNCYJFCTFQDKF-QHHAFSJGSA-N
MW476.44 g/mol
LogP3.95
Rot. Bonds7

About 5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one

5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 56641636) has the molecular formula C26H20O9 and a molecular weight of 476.44 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID56641636
Molecular FormulaC26H20O9
Molecular Weight476.44 g/mol
Exact Mass476.11
IUPAC Name5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one
SMILESCOc1cc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)ccc1O
InChIInChI=1S/C26H20O9/c1-33-21-10-14(3-9-19(21)30)2-6-17(28)13-34-26-24(32)23-20(31)11-18(29)12-22(23)35-25(26)15-4-7-16(27)8-5-15/h2-12,27,29-31H,13H2,1H3/b6-2+
InChIKeyKMNCYJFCTFQDKF-QHHAFSJGSA-N
XLogP3.95
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 54482449
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]oxychromen-4-one
CID 66974828
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162990407
[2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 73109219
[(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163059546
[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 75251374
[3-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163190184
[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 74978234
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
[6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 58652790
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]chromen-4-one
CID 139505378

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one (CID 56641636) is 5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one is COc1cc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)ccc1O.
What is the InChIKey of 5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is KMNCYJFCTFQDKF-QHHAFSJGSA-N. The full InChI is InChI=1S/C26H20O9/c1-33-21-10-14(3-9-19(21)30)2-6-17(28)13-34-26-24(32)23-20(31)11-18(29)12-22(23)35-25(26)15-4-7-16(27)8-5-15/h2-12,27,29-31H,13H2,1H3/b6-2+.
What are the key properties of 5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one?
5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 476.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enoxy]-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 56641636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).