5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

C25H28O8 — CID 25058047

IUPAC5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(O)c3c(=O)c2OCCO)cc1
InChIInChI=1S/C25H28O8/c1-15(2)4-9-18-20(31-12-10-26)14-19(28)21-22(29)25(32-13-11-27)23(33-24(18)21)16-5-7-17(30-3)8-6-16/h4-8,14,26-28H,9-13H2,1-3H3
InChIKeyWTJGVHRGWYENBZ-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.43
Rot. Bonds10

About 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 25058047) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID25058047
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(O)c3c(=O)c2OCCO)cc1
InChIInChI=1S/C25H28O8/c1-15(2)4-9-18-20(31-12-10-26)14-19(28)21-22(29)25(32-13-11-27)23(33-24(18)21)16-5-7-17(30-3)8-6-16/h4-8,14,26-28H,9-13H2,1-3H3
InChIKeyWTJGVHRGWYENBZ-UHFFFAOYSA-N
XLogP3.43
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one (CID 25058047) is 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one is COc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(O)c3c(=O)c2OCCO)cc1.
What is the InChIKey of 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is WTJGVHRGWYENBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O8/c1-15(2)4-9-18-20(31-12-10-26)14-19(28)21-22(29)25(32-13-11-27)23(33-24(18)21)16-5-7-17(30-3)8-6-16/h4-8,14,26-28H,9-13H2,1-3H3.
What are the key properties of 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?
5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 456.49 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 25058047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).