4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate

C16H13O5- — CID 86289305

IUPAC4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate
SMILESCOc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1
InChIInChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3/p-1
InChIKeyDMOSJPZKOKLUKK-UHFFFAOYSA-M
MW285.28 g/mol
LogP1.93
Rot. Bonds5

About 4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate

4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate (PubChem CID 86289305) has the molecular formula C16H13O5- and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate.

Molecular Properties

Compound Name4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate
PubChem CID86289305
Molecular FormulaC16H13O5-
Molecular Weight285.28 g/mol
Exact Mass285.08
IUPAC Name4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate
SMILESCOc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1
InChIInChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3/p-1
InChIKeyDMOSJPZKOKLUKK-UHFFFAOYSA-M
XLogP1.93
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 68757137
2-(dimethylamino)-1-(4-hydroxy-2-methoxyphenyl)ethanone
CID 170896098
1-(4-hydroxy-2-methoxyphenyl)-3-phenylpropan-1-one
CID 42607666
1,3-bis(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 139808083
1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
CID 90718650
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
CID 139685482
1-(5-chloro-2-methoxy-4-methylphenyl)-3-(3,4-dimethylphenyl)propane-1,3-dione
CID 134867861
1-(5-hydroxy-2-methoxyphenyl)propan-1-one
CID 15574178
3-(4-amino-2-methoxyphenyl)-3-oxopropanoic acid
CID 146619681

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate?
The IUPAC name of 4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate (CID 86289305) is 4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate.
What is the SMILES notation for 4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate?
The canonical SMILES for 4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate is COc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1.
What is the InChIKey of 4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate?
The InChIKey is DMOSJPZKOKLUKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3/p-1.
What are the key properties of 4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate?
4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate has a molecular weight of 285.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate is sourced from PubChem (CID 86289305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).