1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione

C19H20O6 — CID 70880614

IUPAC1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
SMILESCOc1cc(C(=O)CC(=O)c2ccc(OC)c(OC)c2)ccc1CO
InChIInChI=1S/C19H20O6/c1-23-17-7-6-13(9-19(17)25-3)16(22)10-15(21)12-4-5-14(11-20)18(8-12)24-2/h4-9,20H,10-11H2,1-3H3
InChIKeyVXTGTTZLUXMJNZ-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.66
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione

1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione (PubChem CID 70880614) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
PubChem CID70880614
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
SMILESCOc1cc(C(=O)CC(=O)c2ccc(OC)c(OC)c2)ccc1CO
InChIInChI=1S/C19H20O6/c1-23-17-7-6-13(9-19(17)25-3)16(22)10-15(21)12-4-5-14(11-20)18(8-12)24-2/h4-9,20H,10-11H2,1-3H3
InChIKeyVXTGTTZLUXMJNZ-UHFFFAOYSA-N
XLogP2.66
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
CID 87613881
[4-(hydroxymethyl)-3-methoxyphenyl]-(4-methylphenyl)methanone
CID 168803173
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524
1-(3,4-dimethoxyphenyl)-3-(furan-2-yl)propane-1,3-dione
CID 43321207
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 82102039
[4-(hydroxymethyl)-3-methoxyphenyl]-(4-methylsulfanylphenyl)methanone
CID 168803174
3,4-dimethoxy-N-sulfanylbenzamide
CID 71771275
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione (CID 70880614) is 1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione is COc1cc(C(=O)CC(=O)c2ccc(OC)c(OC)c2)ccc1CO.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione?
The InChIKey is VXTGTTZLUXMJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-23-17-7-6-13(9-19(17)25-3)16(22)10-15(21)12-4-5-14(11-20)18(8-12)24-2/h4-9,20H,10-11H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione?
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione has a molecular weight of 344.36 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione is sourced from PubChem (CID 70880614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).