3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one

C26H28O6 — CID 53492213

IUPAC3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1ccc(-c2oc3c(CC=C(C)C)c(OCC=C(C)C)cc(O)c3c(=O)c2O)cc1
InChIInChI=1S/C26H28O6/c1-15(2)6-11-19-21(31-13-12-16(3)4)14-20(27)22-23(28)24(29)25(32-26(19)22)17-7-9-18(30-5)10-8-17/h6-10,12,14,27,29H,11,13H2,1-5H3
InChIKeyHGNYXFCKDGYEOQ-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.73
Rot. Bonds7

About 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one

3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 53492213) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID53492213
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1ccc(-c2oc3c(CC=C(C)C)c(OCC=C(C)C)cc(O)c3c(=O)c2O)cc1
InChIInChI=1S/C26H28O6/c1-15(2)6-11-19-21(31-13-12-16(3)4)14-20(27)22-23(28)24(29)25(32-26(19)22)17-7-9-18(30-5)10-8-17/h6-10,12,14,27,29H,11,13H2,1-5H3
InChIKeyHGNYXFCKDGYEOQ-UHFFFAOYSA-N
XLogP5.73
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one (CID 53492213) is 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one is COc1ccc(-c2oc3c(CC=C(C)C)c(OCC=C(C)C)cc(O)c3c(=O)c2O)cc1.
What is the InChIKey of 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is HGNYXFCKDGYEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-15(2)6-11-19-21(31-13-12-16(3)4)14-20(27)22-23(28)24(29)25(32-26(19)22)17-7-9-18(30-5)10-8-17/h6-10,12,14,27,29H,11,13H2,1-5H3.
What are the key properties of 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one?
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 436.50 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 53492213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).