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

C17H16O4 — CID 153485063

IUPAC1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)c2cccc(CO)c2)cc1
InChIInChI=1S/C17H16O4/c1-21-15-7-5-13(6-8-15)16(19)10-17(20)14-4-2-3-12(9-14)11-18/h2-9,18H,10-11H2,1H3
InChIKeyWPFFFTXEQAEEOA-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.64
Rot. Bonds6

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

1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione (PubChem CID 153485063) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
PubChem CID153485063
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)c2cccc(CO)c2)cc1
InChIInChI=1S/C17H16O4/c1-21-15-7-5-13(6-8-15)16(19)10-17(20)14-4-2-3-12(9-14)11-18/h2-9,18H,10-11H2,1H3
InChIKeyWPFFFTXEQAEEOA-UHFFFAOYSA-N
XLogP2.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
3-(hydroxymethyl)-N-methoxybenzamide
CID 130675925
(3-methoxyphenyl)(113C)methanol
CID 11593446
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
1-(4-methoxyphenyl)-2-methyl-5-phenylpentane-1,3,5-trione
CID 19847704
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
3-(4-methoxyphenyl)-N-methyl-3-oxopropanamide
CID 16751964
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836843
1-(4-methoxyphenyl)-4-naphthalen-1-ylbutane-1,4-dione
CID 14529191

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione (CID 153485063) is 1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione is COc1ccc(C(=O)CC(=O)c2cccc(CO)c2)cc1.
What is the InChIKey of 1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione?
The InChIKey is WPFFFTXEQAEEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-21-15-7-5-13(6-8-15)16(19)10-17(20)14-4-2-3-12(9-14)11-18/h2-9,18H,10-11H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione?
1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione has a molecular weight of 284.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 153485063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).