3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one

C21H20O5 — CID 13467712

IUPAC3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCC=C(C)C)ccc3c2=O)cc1O
InChIInChI=1S/C21H20O5/c1-13(2)8-9-25-15-5-6-16-20(11-15)26-12-17(21(16)23)14-4-7-19(24-3)18(22)10-14/h4-8,10-12,22H,9H2,1-3H3
InChIKeyBGBPWPNAHAYZRE-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.52
Rot. Bonds5

About 3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one

3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one (PubChem CID 13467712) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one.

Molecular Properties

Compound Name3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
PubChem CID13467712
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCC=C(C)C)ccc3c2=O)cc1O
InChIInChI=1S/C21H20O5/c1-13(2)8-9-25-15-5-6-16-20(11-15)26-12-17(21(16)23)14-4-7-19(24-3)18(22)10-14/h4-8,10-12,22H,9H2,1-3H3
InChIKeyBGBPWPNAHAYZRE-UHFFFAOYSA-N
XLogP4.52
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.52
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

[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
CID 102295429
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 162994346
7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 11004658
3-[2-[4,5-dimethoxy-2-(7-methoxy-4-oxochromen-3-yl)phenyl]-4-hydroxy-5-methoxyphenyl]-7-methoxychromen-4-one
CID 102347784
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CID 163053489
3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one
CID 21270169
3-(3,4-dimethoxyphenyl)-7-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]chromen-4-one
CID 41118369
3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 53349496
7-hex-5-enoxy-3-(4-hydroxyphenyl)chromen-4-one
CID 10925737
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
3-(3,4-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
CID 631176

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one?
The IUPAC name of 3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one (CID 13467712) is 3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one.
What is the SMILES notation for 3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one?
The canonical SMILES for 3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one is COc1ccc(-c2coc3cc(OCC=C(C)C)ccc3c2=O)cc1O.
What is the InChIKey of 3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one?
The InChIKey is BGBPWPNAHAYZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-13(2)8-9-25-15-5-6-16-20(11-15)26-12-17(21(16)23)14-4-7-19(24-3)18(22)10-14/h4-8,10-12,22H,9H2,1-3H3.
What are the key properties of 3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one?
3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one has a molecular weight of 352.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one is sourced from PubChem (CID 13467712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).