4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one

C13H14O5 — CID 23050465

IUPAC4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CCO)c(OC)c1OC
InChIInChI=1S/C13H14O5/c1-16-11-7-6-9(10(15)5-4-8-14)12(17-2)13(11)18-3/h6-7,14H,8H2,1-3H3
InChIKeyZKASIXNQCZVAAX-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.89
Rot. Bonds4

About 4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one

4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one (PubChem CID 23050465) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one
PubChem CID23050465
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CCO)c(OC)c1OC
InChIInChI=1S/C13H14O5/c1-16-11-7-6-9(10(15)5-4-8-14)12(17-2)13(11)18-3/h6-7,14H,8H2,1-3H3
InChIKeyZKASIXNQCZVAAX-UHFFFAOYSA-N
XLogP0.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one
CID 43588937
2-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 61327591
2-phenyl-1-(2,3,4-trimethoxyphenyl)ethanone
CID 14284964
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
N-(2-hydroxyethyl)-2,3,4-trimethoxy-N-methylbenzamide
CID 60652690
ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
CID 139804932
N-(1-aminopropan-2-yl)-2,3,4-trimethoxy-N-methylbenzamide
CID 104556591
2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone
CID 103206613
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
(2E)-2-hydroxyimino-1-(2,3,4-trimethoxyphenyl)ethanone
CID 121222968
1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067638

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one?
The IUPAC name of 4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one (CID 23050465) is 4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one.
What is the SMILES notation for 4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one?
The canonical SMILES for 4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one is COc1ccc(C(=O)C#CCO)c(OC)c1OC.
What is the InChIKey of 4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one?
The InChIKey is ZKASIXNQCZVAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-16-11-7-6-9(10(15)5-4-8-14)12(17-2)13(11)18-3/h6-7,14H,8H2,1-3H3.
What are the key properties of 4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one?
4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one has a molecular weight of 250.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2,3,4-trimethoxyphenyl)but-2-yn-1-one is sourced from PubChem (CID 23050465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).