[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C24H16O8 — CID 163057819

IUPAC[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1O
InChIInChI=1S/C24H16O8/c25-15-6-1-13(2-7-15)3-10-21(29)31-20-12-18(28)22-17(27)11-19(32-24(22)23(20)30)14-4-8-16(26)9-5-14/h1-12,25-26,28,30H
InChIKeyGLKGRKVISHNRJV-UHFFFAOYSA-N
MW432.38 g/mol
LogP3.90
Rot. Bonds4

About [5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163057819) has the molecular formula C24H16O8 and a molecular weight of 432.38 g/mol. Its IUPAC name is [5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID163057819
Molecular FormulaC24H16O8
Molecular Weight432.38 g/mol
Exact Mass432.08
IUPAC Name[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1O
InChIInChI=1S/C24H16O8/c25-15-6-1-13(2-7-15)3-10-21(29)31-20-12-18(28)22-17(27)11-19(32-24(22)23(20)30)14-4-8-16(26)9-5-14/h1-12,25-26,28,30H
InChIKeyGLKGRKVISHNRJV-UHFFFAOYSA-N
XLogP3.90
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate
CID 122393208
[(2S,3S,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162911300
[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162856891
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 68743449
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 131636843
[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163191508
[2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfite
CID 162841287
[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162916367
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163039223
8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 163090228
8-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 165429824
[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162959880

Frequently Asked Questions

What is the IUPAC name of [5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 163057819) is [5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1O.
What is the InChIKey of [5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is GLKGRKVISHNRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O8/c25-15-6-1-13(2-7-15)3-10-21(29)31-20-12-18(28)22-17(27)11-19(32-24(22)23(20)30)14-4-8-16(26)9-5-14/h1-12,25-26,28,30H.
What are the key properties of [5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 432.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163057819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).