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

C26H20O7S — CID 56641509

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one
SMILESCSc1ccc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)cc1
InChIInChI=1S/C26H20O7S/c1-34-20-10-3-15(4-11-20)2-7-18(28)14-32-26-24(31)23-21(30)12-19(29)13-22(23)33-25(26)16-5-8-17(27)9-6-16/h2-13,27,29-30H,14H2,1H3/b7-2+
InChIKeyVNAAOPNISPASPA-FARCUNLSSA-N
MW476.51 g/mol
LogP4.96
Rot. Bonds7

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

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one (PubChem CID 56641509) has the molecular formula C26H20O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one
PubChem CID56641509
Molecular FormulaC26H20O7S
Molecular Weight476.51 g/mol
Exact Mass476.09
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one
SMILESCSc1ccc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)cc1
InChIInChI=1S/C26H20O7S/c1-34-20-10-3-15(4-11-20)2-7-18(28)14-32-26-24(31)23-21(30)12-19(29)13-22(23)33-25(26)16-5-8-17(27)9-6-16/h2-13,27,29-30H,14H2,1H3/b7-2+
InChIKeyVNAAOPNISPASPA-FARCUNLSSA-N
XLogP4.96
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 5318980
Isokaempferide
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Rhamnocitrin
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Isolicoflavonol
CID 5318585
Cyclocommunol
CID 10315987
4H-1-Benzopyran-4-one, 3-(4-hydroxyphenyl)-7-(1-methylethoxy)-
CID 10469827
Ermanin
CID 5352001
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CID 5393152
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CID 9929189

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one (CID 56641509) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one is CSc1ccc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)cc1.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one?
The InChIKey is VNAAOPNISPASPA-FARCUNLSSA-N. The full InChI is InChI=1S/C26H20O7S/c1-34-20-10-3-15(4-11-20)2-7-18(28)14-32-26-24(31)23-21(30)12-19(29)13-22(23)33-25(26)16-5-8-17(27)9-6-16/h2-13,27,29-30H,14H2,1H3/b7-2+.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one has a molecular weight of 476.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-4-(4-methylsulfanylphenyl)-2-oxobut-3-enoxy]chromen-4-one is sourced from PubChem (CID 56641509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).