1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione

C17H16O6 — CID 90718650

IUPAC1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
SMILESCOc1cc(O)c(C(=O)CC(=O)c2ccc(O)cc2)c(OC)c1
InChIInChI=1S/C17H16O6/c1-22-12-7-14(20)17(16(8-12)23-2)15(21)9-13(19)10-3-5-11(18)6-4-10/h3-8,18,20H,9H2,1-2H3
InChIKeyMJQUZVRVCHUFDY-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.57
Rot. Bonds6

About 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione

1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione (PubChem CID 90718650) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
PubChem CID90718650
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
SMILESCOc1cc(O)c(C(=O)CC(=O)c2ccc(O)cc2)c(OC)c1
InChIInChI=1S/C17H16O6/c1-22-12-7-14(20)17(16(8-12)23-2)15(21)9-13(19)10-3-5-11(18)6-4-10/h3-8,18,20H,9H2,1-2H3
InChIKeyMJQUZVRVCHUFDY-UHFFFAOYSA-N
XLogP2.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione
CID 101020851
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 10955251
1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylmethoxyethanone
CID 102233436
2-(4-bromophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone
CID 1268029
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
methyl 2,4-dimethoxy-6-phenacylbenzoate
CID 10358262
1-[6-hydroxy-3-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-2,4-dimethoxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 170221756
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylpropan-1-one
CID 13359570
4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate
CID 86289305
[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 102522871

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione (CID 90718650) is 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione is COc1cc(O)c(C(=O)CC(=O)c2ccc(O)cc2)c(OC)c1.
What is the InChIKey of 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione?
The InChIKey is MJQUZVRVCHUFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-22-12-7-14(20)17(16(8-12)23-2)15(21)9-13(19)10-3-5-11(18)6-4-10/h3-8,18,20H,9H2,1-2H3.
What are the key properties of 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione?
1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione has a molecular weight of 316.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione is sourced from PubChem (CID 90718650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).