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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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).