5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one

C25H26O5 — CID 131859007

IUPAC5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
SMILESCC(C)=CCOc1ccc(-c2cc(=O)c3c(O)cc(OCC=C(C)C)cc3o2)cc1
InChIInChI=1S/C25H26O5/c1-16(2)9-11-28-19-7-5-18(6-8-19)23-15-22(27)25-21(26)13-20(14-24(25)30-23)29-12-10-17(3)4/h5-10,13-15,26H,11-12H2,1-4H3
InChIKeyKYJGYOIYXPKMAM-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.86
Rot. Bonds7

About 5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one

5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one (PubChem CID 131859007) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
PubChem CID131859007
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
SMILESCC(C)=CCOc1ccc(-c2cc(=O)c3c(O)cc(OCC=C(C)C)cc3o2)cc1
InChIInChI=1S/C25H26O5/c1-16(2)9-11-28-19-7-5-18(6-8-19)23-15-22(27)25-21(26)13-20(14-24(25)30-23)29-12-10-17(3)4/h5-10,13-15,26H,11-12H2,1-4H3
InChIKeyKYJGYOIYXPKMAM-UHFFFAOYSA-N
XLogP5.86
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 102132811
5-(3-methylbut-2-enoxy)-2-phenyl-7-phenylmethoxychromen-4-one
CID 169002909
5-hydroxy-2-phenyl-7-(3-phenylprop-2-enoxy)chromen-4-one
CID 6802595
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
CID 146662894
7-chloro-5-hydroxy-2-[4-(2-methylpropoxy)phenyl]chromen-4-one
CID 177372719
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
5-hydroxy-7-[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxy]-2-[4-[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxy]phenyl]chromen-4-one
CID 86582075
8-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-N-hydroxyoctanamide
CID 159103073
8-[2-[4-[3-(dimethylamino)propoxy]phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-N-hydroxyoctanamide
CID 162668963

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one?
The IUPAC name of 5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one (CID 131859007) is 5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one.
What is the SMILES notation for 5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one?
The canonical SMILES for 5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one is CC(C)=CCOc1ccc(-c2cc(=O)c3c(O)cc(OCC=C(C)C)cc3o2)cc1.
What is the InChIKey of 5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one?
The InChIKey is KYJGYOIYXPKMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-16(2)9-11-28-19-7-5-18(6-8-19)23-15-22(27)25-21(26)13-20(14-24(25)30-23)29-12-10-17(3)4/h5-10,13-15,26H,11-12H2,1-4H3.
What are the key properties of 5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one?
5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one has a molecular weight of 406.48 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one is sourced from PubChem (CID 131859007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).