1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione

C17H16O6 — CID 143339753

IUPAC1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
SMILESCOc1cc(C(=O)CC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C17H16O6/c1-22-16-7-10(3-5-12(16)18)14(20)9-15(21)11-4-6-13(19)17(8-11)23-2/h3-8,18-19H,9H2,1-2H3
InChIKeyXKPPROZOILFUFJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.57
Rot. Bonds6

About 1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione

1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione (PubChem CID 143339753) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
PubChem CID143339753
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
SMILESCOc1cc(C(=O)CC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C17H16O6/c1-22-16-7-10(3-5-12(16)18)14(20)9-15(21)11-4-6-13(19)17(8-11)23-2/h3-8,18-19H,9H2,1-2H3
InChIKeyXKPPROZOILFUFJ-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-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
1-(4-hydroxy-3-methoxyphenyl)-2-(1-hydroxypropan-2-ylamino)ethanone
CID 69027932
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
(4-hydroxy-3-methoxybenzoyl)carbamic acid
CID 140993168
2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 170987993
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
methyl 2-[(4-hydroxy-3-methoxybenzoyl)-methylamino]acetate
CID 110465943
2-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 175204394
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
3-[(4-hydroxy-3-methoxybenzoyl)amino]propanoic acid
CID 68549525

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione (CID 143339753) is 1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione is COc1cc(C(=O)CC(=O)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione?
The InChIKey is XKPPROZOILFUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-22-16-7-10(3-5-12(16)18)14(20)9-15(21)11-4-6-13(19)17(8-11)23-2/h3-8,18-19H,9H2,1-2H3.
What are the key properties of 1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione?
1,3-bis(4-hydroxy-3-methoxyphenyl)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 1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 143339753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).