1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one

C17H16O6 — CID 174761064

IUPAC1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1c(O)c(O)c(C=CC(=O)c2ccccc2)c(O)c1OC
InChIInChI=1S/C17H16O6/c1-22-16-14(20)11(13(19)15(21)17(16)23-2)8-9-12(18)10-6-4-3-5-7-10/h3-9,19-21H,1-2H3
InChIKeyHLDMYXHICZSDHF-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.72
Rot. Bonds5

About 1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one

1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 174761064) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID174761064
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1c(O)c(O)c(C=CC(=O)c2ccccc2)c(O)c1OC
InChIInChI=1S/C17H16O6/c1-22-16-14(20)11(13(19)15(21)17(16)23-2)8-9-12(18)10-6-4-3-5-7-10/h3-9,19-21H,1-2H3
InChIKeyHLDMYXHICZSDHF-UHFFFAOYSA-N
XLogP2.72
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 137379047
3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 141120991
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689
[5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
CID 162843208
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 154371674
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
4-hydroxy-3,5-dimethoxy-2-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]benzaldehyde
CID 177255883
(E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 163359166

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one (CID 174761064) is 1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one is COc1c(O)c(O)c(C=CC(=O)c2ccccc2)c(O)c1OC.
What is the InChIKey of 1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is HLDMYXHICZSDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-22-16-14(20)11(13(19)15(21)17(16)23-2)8-9-12(18)10-6-4-3-5-7-10/h3-9,19-21H,1-2H3.
What are the key properties of 1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one?
1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 316.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 174761064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).