1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione

C21H22O5 — CID 90910133

IUPAC1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)Cc2ccc(O)cc2)c(O)c1CC=C(C)C
InChIInChI=1S/C21H22O5/c1-13(2)4-9-16-19(26-3)11-10-17(20(16)24)21(25)18(23)12-14-5-7-15(22)8-6-14/h4-8,10-11,22,24H,9,12H2,1-3H3
InChIKeyFBRNUJRIORUPTB-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.61
Rot. Bonds7

About 1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione

1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione (PubChem CID 90910133) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione.

Molecular Properties

Compound Name1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione
PubChem CID90910133
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)Cc2ccc(O)cc2)c(O)c1CC=C(C)C
InChIInChI=1S/C21H22O5/c1-13(2)4-9-16-19(26-3)11-10-17(20(16)24)21(25)18(23)12-14-5-7-15(22)8-6-14/h4-8,10-11,22,24H,9,12H2,1-3H3
InChIKeyFBRNUJRIORUPTB-UHFFFAOYSA-N
XLogP3.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione?
The IUPAC name of 1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione (CID 90910133) is 1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione.
What is the SMILES notation for 1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione?
The canonical SMILES for 1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione is COc1ccc(C(=O)C(=O)Cc2ccc(O)cc2)c(O)c1CC=C(C)C.
What is the InChIKey of 1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione?
The InChIKey is FBRNUJRIORUPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-13(2)4-9-16-19(26-3)11-10-17(20(16)24)21(25)18(23)12-14-5-7-15(22)8-6-14/h4-8,10-11,22,24H,9,12H2,1-3H3.
What are the key properties of 1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione?
1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione has a molecular weight of 354.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione is sourced from PubChem (CID 90910133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).