3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one

C21H20O5 — CID 163585997

IUPAC3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
SMILESCC(C)=CCc1c(O)cc2oc(-c3ccc(C)cc3)c(O)c(=O)c2c1O
InChIInChI=1S/C21H20O5/c1-11(2)4-9-14-15(22)10-16-17(18(14)23)19(24)20(25)21(26-16)13-7-5-12(3)6-8-13/h4-8,10,22-23,25H,9H2,1-3H3
InChIKeyGLNIHMAAWTVEHG-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.39
Rot. Bonds3

About 3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one

3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one (PubChem CID 163585997) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
PubChem CID163585997
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
SMILESCC(C)=CCc1c(O)cc2oc(-c3ccc(C)cc3)c(O)c(=O)c2c1O
InChIInChI=1S/C21H20O5/c1-11(2)4-9-14-15(22)10-16-17(18(14)23)19(24)20(25)21(26-16)13-7-5-12(3)6-8-13/h4-8,10,22-23,25H,9H2,1-3H3
InChIKeyGLNIHMAAWTVEHG-UHFFFAOYSA-N
XLogP4.39
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 1849
3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
CID 24825781
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 162944028
1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
CID 14309761
5,7-dibromo-3-hydroxy-2-(4-methylphenyl)chromen-4-one
CID 162675191
2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57404695
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 626962

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one (CID 163585997) is 3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one is CC(C)=CCc1c(O)cc2oc(-c3ccc(C)cc3)c(O)c(=O)c2c1O.
What is the InChIKey of 3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one?
The InChIKey is GLNIHMAAWTVEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-11(2)4-9-14-15(22)10-16-17(18(14)23)19(24)20(25)21(26-16)13-7-5-12(3)6-8-13/h4-8,10,22-23,25H,9H2,1-3H3.
What are the key properties of 3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one?
3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one has a molecular weight of 352.39 g/mol, XLogP of 4.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one is sourced from PubChem (CID 163585997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).